From 9e9f3420fbc6fc5a80280aaab9b2cf2fed52cc22 Mon Sep 17 00:00:00 2001 From: Levente Nagy Date: Tue, 14 Jul 2026 11:22:23 +0200 Subject: [PATCH] COG-814 Add polar Surface Area example --- jupyter/02_calculators.ipynb | 4745 ++++++++++++++++++---------------- jupyter/02_calculators.py | 20 + 2 files changed, 2482 insertions(+), 2283 deletions(-) diff --git a/jupyter/02_calculators.ipynb b/jupyter/02_calculators.ipynb index 66f2148..86d2111 100644 --- a/jupyter/02_calculators.ipynb +++ b/jupyter/02_calculators.ipynb @@ -480,7 +480,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 14, "id": "a72c8cd9-154c-450e-80a4-58ad8a44d92c", "metadata": {}, "outputs": [ @@ -587,7 +587,7 @@ "[1000 rows x 2 columns]" ] }, - "execution_count": 8, + "execution_count": 14, "metadata": {}, "output_type": "execute_result" } @@ -1876,7 +1876,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": 8, "id": "153fe02e877229e7", "metadata": {}, "outputs": [ @@ -1886,61 +1886,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.50232067802384\\n', _format='mrv', _to_svg=, _native_handle=2, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.50232067802384\\n', _format='mrv', _to_svg=, _native_handle=11, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -1967,55 +1967,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.513745213085235\\n', _format='mrv', _to_svg=, _native_handle=3, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.513745213085235\\n', _format='mrv', _to_svg=, _native_handle=12, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2042,55 +2042,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.514176889006993\\n', _format='mrv', _to_svg=, _native_handle=4, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.514176889006993\\n', _format='mrv', _to_svg=, _native_handle=13, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2117,55 +2117,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.516465444053912\\n', _format='mrv', _to_svg=, _native_handle=5, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.516465444053912\\n', _format='mrv', _to_svg=, _native_handle=14, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2192,55 +2192,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.568504069248455\\n', _format='mrv', _to_svg=, _native_handle=6, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.568504069248455\\n', _format='mrv', _to_svg=, _native_handle=15, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2267,55 +2267,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.568674928006113\\n', _format='mrv', _to_svg=, _native_handle=7, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.568674928006113\\n', _format='mrv', _to_svg=, _native_handle=16, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2342,55 +2342,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.572239703400692\\n', _format='mrv', _to_svg=, _native_handle=9, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.572239703400692\\n', _format='mrv', _to_svg=, _native_handle=17, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2417,55 +2417,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.57223970925368\\n', _format='mrv', _to_svg=, _native_handle=10, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.57223970925368\\n', _format='mrv', _to_svg=, _native_handle=18, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2492,55 +2492,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.647700748698583\\n', _format='mrv', _to_svg=, _native_handle=11, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.647700748698583\\n', _format='mrv', _to_svg=, _native_handle=19, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2567,61 +2567,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.737946339918574\\n', _format='mrv', _to_svg=, _native_handle=12, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.737946339918574\\n', _format='mrv', _to_svg=, _native_handle=20, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2648,55 +2648,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.753396637329216\\n', _format='mrv', _to_svg=, _native_handle=13, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.753396637329216\\n', _format='mrv', _to_svg=, _native_handle=21, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2723,61 +2723,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.754759471120286\\n', _format='mrv', _to_svg=, _native_handle=14, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.754759471120286\\n', _format='mrv', _to_svg=, _native_handle=22, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2804,55 +2804,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.756022735076373\\n', _format='mrv', _to_svg=, _native_handle=16, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.756022735076373\\n', _format='mrv', _to_svg=, _native_handle=23, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2879,61 +2879,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.76042982254039\\n', _format='mrv', _to_svg=, _native_handle=17, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.76042982254039\\n', _format='mrv', _to_svg=, _native_handle=24, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -2960,58 +2960,58 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.762577885178041\\n', _format='mrv', _to_svg=, _native_handle=20, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.762577885178041\\n', _format='mrv', _to_svg=, _native_handle=25, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3038,61 +3038,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.769475517827253\\n', _format='mrv', _to_svg=, _native_handle=21, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.769475517827253\\n', _format='mrv', _to_svg=, _native_handle=26, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3119,61 +3119,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.801814876275408\\n', _format='mrv', _to_svg=, _native_handle=22, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.801814876275408\\n', _format='mrv', _to_svg=, _native_handle=27, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3200,61 +3200,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.829369720982262\\n', _format='mrv', _to_svg=, _native_handle=23, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.829369720982262\\n', _format='mrv', _to_svg=, _native_handle=28, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3281,55 +3281,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.843287176048992\\n', _format='mrv', _to_svg=, _native_handle=24, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.843287176048992\\n', _format='mrv', _to_svg=, _native_handle=29, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3356,58 +3356,58 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.891787488209205\\n', _format='mrv', _to_svg=, _native_handle=25, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.891787488209205\\n', _format='mrv', _to_svg=, _native_handle=30, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3434,55 +3434,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.895307167221414\\n', _format='mrv', _to_svg=, _native_handle=26, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.895307167221414\\n', _format='mrv', _to_svg=, _native_handle=31, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3509,55 +3509,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.969724052451966\\n', _format='mrv', _to_svg=, _native_handle=27, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.969724052451966\\n', _format='mrv', _to_svg=, _native_handle=32, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3584,61 +3584,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.974423767038635\\n', _format='mrv', _to_svg=, _native_handle=28, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n11.974423767038635\\n', _format='mrv', _to_svg=, _native_handle=33, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3665,61 +3665,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.011158577333823\\n', _format='mrv', _to_svg=, _native_handle=29, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.011158577333823\\n', _format='mrv', _to_svg=, _native_handle=34, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3746,61 +3746,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.016101134193319\\n', _format='mrv', _to_svg=, _native_handle=30, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.016101134193319\\n', _format='mrv', _to_svg=, _native_handle=35, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3827,55 +3827,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.018312280072367\\n', _format='mrv', _to_svg=, _native_handle=31, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.018312280072367\\n', _format='mrv', _to_svg=, _native_handle=36, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3902,61 +3902,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.02127948332694\\n', _format='mrv', _to_svg=, _native_handle=32, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.02127948332694\\n', _format='mrv', _to_svg=, _native_handle=37, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -3983,55 +3983,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.03778056285635\\n', _format='mrv', _to_svg=, _native_handle=33, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.03778056285635\\n', _format='mrv', _to_svg=, _native_handle=38, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4058,55 +4058,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.046308551386414\\n', _format='mrv', _to_svg=, _native_handle=34, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.046308551386414\\n', _format='mrv', _to_svg=, _native_handle=39, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4133,61 +4133,61 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.058765642396432\\n', _format='mrv', _to_svg=, _native_handle=35, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.058765642396432\\n', _format='mrv', _to_svg=, _native_handle=40, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4214,55 +4214,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.08462872966338\\n', _format='mrv', _to_svg=, _native_handle=36, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.08462872966338\\n', _format='mrv', _to_svg=, _native_handle=41, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4289,58 +4289,58 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.396035192974027\\n', _format='mrv', _to_svg=, _native_handle=37, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.396035192974027\\n', _format='mrv', _to_svg=, _native_handle=42, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4367,61 +4367,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.406536552510186\\n', _format='mrv', _to_svg=, _native_handle=38, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.406536552510186\\n', _format='mrv', _to_svg=, _native_handle=43, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4448,61 +4448,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.422340967276787\\n', _format='mrv', _to_svg=, _native_handle=39, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.422340967276787\\n', _format='mrv', _to_svg=, _native_handle=44, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4529,61 +4529,61 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.422618171770743\\n', _format='mrv', _to_svg=, _native_handle=40, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n12.422618171770743\\n', _format='mrv', _to_svg=, _native_handle=45, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4610,55 +4610,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n13.107776465654473\\n', _format='mrv', _to_svg=, _native_handle=41, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n13.107776465654473\\n', _format='mrv', _to_svg=, _native_handle=46, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4685,58 +4685,58 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.439827758603506\\n', _format='mrv', _to_svg=, _native_handle=42, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.439827758603506\\n', _format='mrv', _to_svg=, _native_handle=47, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4763,55 +4763,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.51659582695152\\n', _format='mrv', _to_svg=, _native_handle=43, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.51659582695152\\n', _format='mrv', _to_svg=, _native_handle=48, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4838,55 +4838,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.521858279289525\\n', _format='mrv', _to_svg=, _native_handle=44, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.521858279289525\\n', _format='mrv', _to_svg=, _native_handle=49, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4913,55 +4913,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.573618649332243\\n', _format='mrv', _to_svg=, _native_handle=45, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.573618649332243\\n', _format='mrv', _to_svg=, _native_handle=50, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -4988,55 +4988,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.58905577139404\\n', _format='mrv', _to_svg=, _native_handle=46, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.58905577139404\\n', _format='mrv', _to_svg=, _native_handle=51, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5063,58 +5063,58 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.593422009956605\\n', _format='mrv', _to_svg=, _native_handle=47, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.593422009956605\\n', _format='mrv', _to_svg=, _native_handle=52, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5141,55 +5141,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.593768816789847\\n', _format='mrv', _to_svg=, _native_handle=48, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.593768816789847\\n', _format='mrv', _to_svg=, _native_handle=53, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5216,55 +5216,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.60178943579972\\n', _format='mrv', _to_svg=, _native_handle=49, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.60178943579972\\n', _format='mrv', _to_svg=, _native_handle=54, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5291,55 +5291,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.606403788144743\\n', _format='mrv', _to_svg=, _native_handle=50, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.606403788144743\\n', _format='mrv', _to_svg=, _native_handle=55, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5366,55 +5366,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.676608480705895\\n', _format='mrv', _to_svg=, _native_handle=51, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.676608480705895\\n', _format='mrv', _to_svg=, _native_handle=56, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5441,55 +5441,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.68309725168244\\n', _format='mrv', _to_svg=, _native_handle=52, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.68309725168244\\n', _format='mrv', _to_svg=, _native_handle=57, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5516,55 +5516,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.708529001780594\\n', _format='mrv', _to_svg=, _native_handle=53, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.708529001780594\\n', _format='mrv', _to_svg=, _native_handle=58, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5591,55 +5591,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.718826463004852\\n', _format='mrv', _to_svg=, _native_handle=54, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.718826463004852\\n', _format='mrv', _to_svg=, _native_handle=59, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5666,55 +5666,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.721474955910125\\n', _format='mrv', _to_svg=, _native_handle=55, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.721474955910125\\n', _format='mrv', _to_svg=, _native_handle=60, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5741,58 +5741,58 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.724100723814637\\n', _format='mrv', _to_svg=, _native_handle=56, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.724100723814637\\n', _format='mrv', _to_svg=, _native_handle=61, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5819,55 +5819,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.724983863971737\\n', _format='mrv', _to_svg=, _native_handle=57, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.724983863971737\\n', _format='mrv', _to_svg=, _native_handle=62, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5894,55 +5894,55 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.733319435824754\\n', _format='mrv', _to_svg=, _native_handle=58, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.733319435824754\\n', _format='mrv', _to_svg=, _native_handle=63, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -5969,55 +5969,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.73391465513826\\n', _format='mrv', _to_svg=, _native_handle=59, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.73391465513826\\n', _format='mrv', _to_svg=, _native_handle=64, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6044,55 +6044,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.736740010361295\\n', _format='mrv', _to_svg=, _native_handle=60, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.736740010361295\\n', _format='mrv', _to_svg=, _native_handle=65, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6119,55 +6119,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.737176451658105\\n', _format='mrv', _to_svg=, _native_handle=61, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.737176451658105\\n', _format='mrv', _to_svg=, _native_handle=66, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6194,55 +6194,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.743466483979258\\n', _format='mrv', _to_svg=, _native_handle=62, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.743466483979258\\n', _format='mrv', _to_svg=, _native_handle=67, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6269,55 +6269,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.76317288217789\\n', _format='mrv', _to_svg=, _native_handle=63, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.76317288217789\\n', _format='mrv', _to_svg=, _native_handle=68, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6344,55 +6344,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.78572057080817\\n', _format='mrv', _to_svg=, _native_handle=64, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.78572057080817\\n', _format='mrv', _to_svg=, _native_handle=69, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6419,55 +6419,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.79360136428798\\n', _format='mrv', _to_svg=, _native_handle=65, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.79360136428798\\n', _format='mrv', _to_svg=, _native_handle=70, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6494,55 +6494,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.796209511928495\\n', _format='mrv', _to_svg=, _native_handle=66, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.796209511928495\\n', _format='mrv', _to_svg=, _native_handle=71, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6569,55 +6569,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.799120636716427\\n', _format='mrv', _to_svg=, _native_handle=67, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.799120636716427\\n', _format='mrv', _to_svg=, _native_handle=72, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6644,55 +6644,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.800427746785438\\n', _format='mrv', _to_svg=, _native_handle=68, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.800427746785438\\n', _format='mrv', _to_svg=, _native_handle=73, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6719,55 +6719,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.803138339430404\\n', _format='mrv', _to_svg=, _native_handle=69, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.803138339430404\\n', _format='mrv', _to_svg=, _native_handle=74, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6794,55 +6794,55 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.823708601820396\\n', _format='mrv', _to_svg=, _native_handle=70, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.823708601820396\\n', _format='mrv', _to_svg=, _native_handle=75, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6869,55 +6869,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.840898376015883\\n', _format='mrv', _to_svg=, _native_handle=71, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.840898376015883\\n', _format='mrv', _to_svg=, _native_handle=76, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -6944,58 +6944,58 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.857041837168804\\n', _format='mrv', _to_svg=, _native_handle=72, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.857041837168804\\n', _format='mrv', _to_svg=, _native_handle=77, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7022,55 +7022,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.864840242498058\\n', _format='mrv', _to_svg=, _native_handle=73, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.864840242498058\\n', _format='mrv', _to_svg=, _native_handle=78, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7097,55 +7097,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.865093044661045\\n', _format='mrv', _to_svg=, _native_handle=74, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.865093044661045\\n', _format='mrv', _to_svg=, _native_handle=79, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7172,55 +7172,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.876335278359328\\n', _format='mrv', _to_svg=, _native_handle=75, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.876335278359328\\n', _format='mrv', _to_svg=, _native_handle=80, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7247,58 +7247,58 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.879853217462156\\n', _format='mrv', _to_svg=, _native_handle=76, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.879853217462156\\n', _format='mrv', _to_svg=, _native_handle=81, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7325,58 +7325,58 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.882667755677968\\n', _format='mrv', _to_svg=, _native_handle=77, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.882667755677968\\n', _format='mrv', _to_svg=, _native_handle=82, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7403,64 +7403,64 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.895245487021437\\n', _format='mrv', _to_svg=, _native_handle=78, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.895245487021437\\n', _format='mrv', _to_svg=, _native_handle=83, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7487,58 +7487,58 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.926386075803624\\n', _format='mrv', _to_svg=, _native_handle=79, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.926386075803624\\n', _format='mrv', _to_svg=, _native_handle=84, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7565,58 +7565,58 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.94243885444938\\n', _format='mrv', _to_svg=, _native_handle=80, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.94243885444938\\n', _format='mrv', _to_svg=, _native_handle=85, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7643,55 +7643,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.945009488834074\\n', _format='mrv', _to_svg=, _native_handle=81, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.945009488834074\\n', _format='mrv', _to_svg=, _native_handle=86, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7718,58 +7718,58 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.948357306593394\\n', _format='mrv', _to_svg=, _native_handle=82, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.948357306593394\\n', _format='mrv', _to_svg=, _native_handle=87, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7796,55 +7796,55 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.951548756039593\\n', _format='mrv', _to_svg=, _native_handle=83, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.951548756039593\\n', _format='mrv', _to_svg=, _native_handle=88, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7871,55 +7871,55 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.95242322338373\\n', _format='mrv', _to_svg=, _native_handle=84, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.95242322338373\\n', _format='mrv', _to_svg=, _native_handle=89, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -7946,55 +7946,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.971316766013498\\n', _format='mrv', _to_svg=, _native_handle=85, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.971316766013498\\n', _format='mrv', _to_svg=, _native_handle=90, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8021,55 +8021,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.972737318523546\\n', _format='mrv', _to_svg=, _native_handle=86, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.972737318523546\\n', _format='mrv', _to_svg=, _native_handle=91, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8096,55 +8096,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.975831757846844\\n', _format='mrv', _to_svg=, _native_handle=87, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.975831757846844\\n', _format='mrv', _to_svg=, _native_handle=92, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8171,55 +8171,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.97784848801994\\n', _format='mrv', _to_svg=, _native_handle=88, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.97784848801994\\n', _format='mrv', _to_svg=, _native_handle=93, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8246,58 +8246,58 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.989506874569315\\n', _format='mrv', _to_svg=, _native_handle=89, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n19.989506874569315\\n', _format='mrv', _to_svg=, _native_handle=94, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8324,55 +8324,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.01641277058329\\n', _format='mrv', _to_svg=, _native_handle=90, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.01641277058329\\n', _format='mrv', _to_svg=, _native_handle=95, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8399,55 +8399,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.019621887260023\\n', _format='mrv', _to_svg=, _native_handle=91, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.019621887260023\\n', _format='mrv', _to_svg=, _native_handle=96, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8474,55 +8474,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.023259372864242\\n', _format='mrv', _to_svg=, _native_handle=92, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.023259372864242\\n', _format='mrv', _to_svg=, _native_handle=97, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8549,55 +8549,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.03492256815861\\n', _format='mrv', _to_svg=, _native_handle=93, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.03492256815861\\n', _format='mrv', _to_svg=, _native_handle=98, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8624,55 +8624,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.058418941760618\\n', _format='mrv', _to_svg=, _native_handle=94, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.058418941760618\\n', _format='mrv', _to_svg=, _native_handle=99, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8699,58 +8699,58 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.059255769155605\\n', _format='mrv', _to_svg=, _native_handle=95, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.059255769155605\\n', _format='mrv', _to_svg=, _native_handle=100, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8777,55 +8777,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.24971786762772\\n', _format='mrv', _to_svg=, _native_handle=96, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.24971786762772\\n', _format='mrv', _to_svg=, _native_handle=101, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8852,58 +8852,58 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.255627198759434\\n', _format='mrv', _to_svg=, _native_handle=97, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.255627198759434\\n', _format='mrv', _to_svg=, _native_handle=102, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -8930,58 +8930,58 @@ "HOHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.27561130975522\\n', _format='mrv', _to_svg=, _native_handle=98, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.27561130975522\\n', _format='mrv', _to_svg=, _native_handle=103, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9008,55 +9008,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.29704226268518\\n', _format='mrv', _to_svg=, _native_handle=99, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.29704226268518\\n', _format='mrv', _to_svg=, _native_handle=104, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9083,58 +9083,58 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.33192870563859\\n', _format='mrv', _to_svg=, _native_handle=100, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.33192870563859\\n', _format='mrv', _to_svg=, _native_handle=105, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9161,55 +9161,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.34937325920659\\n', _format='mrv', _to_svg=, _native_handle=101, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.34937325920659\\n', _format='mrv', _to_svg=, _native_handle=106, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9236,58 +9236,58 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.36135519975411\\n', _format='mrv', _to_svg=, _native_handle=102, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.36135519975411\\n', _format='mrv', _to_svg=, _native_handle=107, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9314,55 +9314,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.445364147288547\\n', _format='mrv', _to_svg=, _native_handle=103, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.445364147288547\\n', _format='mrv', _to_svg=, _native_handle=108, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9389,55 +9389,55 @@ "HOOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.450805783762974\\n', _format='mrv', _to_svg=, _native_handle=104, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.450805783762974\\n', _format='mrv', _to_svg=, _native_handle=109, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9464,55 +9464,55 @@ "OHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.635321166833943\\n', _format='mrv', _to_svg=, _native_handle=105, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n20.635321166833943\\n', _format='mrv', _to_svg=, _native_handle=110, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9551,7 +9551,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": 9, "id": "52a2f4bedcb9ef20", "metadata": {}, "outputs": [ @@ -9561,55 +9561,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.763085671865952\\n', _format='mrv', _to_svg=, _native_handle=106, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.763085671865952\\n', _format='mrv', _to_svg=, _native_handle=112, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9636,55 +9636,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.862388488104068\\n', _format='mrv', _to_svg=, _native_handle=107, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.862388488104068\\n', _format='mrv', _to_svg=, _native_handle=113, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9711,55 +9711,55 @@ "OHOH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.94912098513786\\n', _format='mrv', _to_svg=, _native_handle=108, _to_str=, _properties={'Energy': })" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(3, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\n6.94912098513786\\n', _format='mrv', _to_svg=, _native_handle=114, _to_str=, _properties={'Energy': })" ] }, "metadata": {}, @@ -9803,7 +9803,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": 10, "id": "e1eef8678004a2da", "metadata": {}, "outputs": [ @@ -9813,7 +9813,7 @@ "-1.8489350401969602" ] }, - "execution_count": 19, + "execution_count": 10, "metadata": {}, "output_type": "execute_result" } @@ -9829,7 +9829,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": 15, "id": "4e923e7caab4bc93", "metadata": {}, "outputs": [ @@ -9957,7 +9957,7 @@ "14 14.0 1.416006" ] }, - "execution_count": 20, + "execution_count": 15, "metadata": {}, "output_type": "execute_result" } @@ -9984,7 +9984,7 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": 16, "id": "f3af005d1832bb69", "metadata": {}, "outputs": [ @@ -9994,86 +9994,86 @@ "OHNN\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nCTCT\\n', _format='mrv', _to_svg=, _native_handle=111, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nCTCT\\n', _format='mrv', _to_svg=, _native_handle=118, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10093,86 +10093,86 @@ "ONNH\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nCTCT\\n', _format='mrv', _to_svg=, _native_handle=112, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=2, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nCTCT\\n', _format='mrv', _to_svg=, _native_handle=119, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10192,86 +10192,86 @@ "OHNN\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nTCTCT\\n', _format='mrv', _to_svg=, _native_handle=113, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nTCTCT\\n', _format='mrv', _to_svg=, _native_handle=120, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10299,7 +10299,7 @@ }, { "cell_type": "code", - "execution_count": 22, + "execution_count": 17, "id": "b5c1b85e30fa50a8", "metadata": {}, "outputs": [ @@ -10309,73 +10309,73 @@ "CH3NHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 7)), Bond(type=2, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)), Bond(type=2, atom_indices=(1, 7))), _source='\\nT\\n', _format='mrv', _to_svg=, _native_handle=115, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=2, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 7)), Bond(type=2, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)), Bond(type=2, atom_indices=(1, 7))), _source='\\nT\\n', _format='mrv', _to_svg=, _native_handle=122, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10402,73 +10402,73 @@ "CH3NHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\nT\\n', _format='mrv', _to_svg=, _native_handle=116, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\nT\\n', _format='mrv', _to_svg=, _native_handle=123, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10495,73 +10495,73 @@ "CH3NHHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\nTC\\n', _format='mrv', _to_svg=, _native_handle=117, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(5, 7)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(5, 7)), Bond(type=1, atom_indices=(1, 7))), _source='\\nTC\\n', _format='mrv', _to_svg=, _native_handle=124, _to_str=, _properties={})" ] }, "metadata": {}, @@ -10597,7 +10597,7 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": 18, "id": "e973360c5ab8dba0", "metadata": {}, "outputs": [ @@ -10607,84 +10607,84 @@ "OHNSHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(2, 4)))), Atom(symbol='S', atomic_number=16, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 4)), Bond(type=2, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)),))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(2, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7)), Bond(type=2, atom_indices=(7, 8))), _source='\\nC\\n', _format='mrv', _to_svg=, _native_handle=119, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 7)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(2, 4)))), Atom(symbol='S', atomic_number=16, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 4)), Bond(type=2, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)),))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=1, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=1, atom_indices=(2, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=1, atom_indices=(1, 7)), Bond(type=2, atom_indices=(7, 8))), _source='\\nC\\n', _format='mrv', _to_svg=, _native_handle=126, _to_str=, _properties={})" ] }, - "execution_count": 23, + "execution_count": 18, "metadata": {}, "output_type": "execute_result" } @@ -10707,7 +10707,7 @@ }, { "cell_type": "code", - "execution_count": 24, + "execution_count": 19, "id": "29d55dab2d287549", "metadata": {}, "outputs": [ @@ -10717,87 +10717,87 @@ "ONN\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nTCTCT\\n', _format='mrv', _to_svg=, _native_handle=121, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 10)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(5, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)))), Atom(symbol='N', atomic_number=7, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(2, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=2, atom_indices=(5, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(1, 10)), Bond(type=1, atom_indices=(5, 10))), _source='\\nTCTCT\\n', _format='mrv', _to_svg=, _native_handle=128, _to_str=, _properties={})" ] }, - "execution_count": 24, + "execution_count": 19, "metadata": {}, "output_type": "execute_result" } @@ -10820,7 +10820,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": 20, "id": "e6001e311478c464", "metadata": {}, "outputs": [ @@ -10830,84 +10830,84 @@ "CH3OHO\n" ], "text/plain": [ - "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(4, 6)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(7, 12)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(11, 12)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(11, 12)), Bond(type=1, atom_indices=(7, 12))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(4, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(11, 12)), Bond(type=1, atom_indices=(7, 12))), _source='\\nCTCC\\n', _format='mrv', _to_svg=, _native_handle=123, _to_str=, _properties={})" + "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 3)), Bond(type=2, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(4, 6)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 5)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(4, 6)), Bond(type=1, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(7, 12)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(11, 12)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(11, 12)), Bond(type=1, atom_indices=(7, 12))))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)), Bond(type=2, atom_indices=(3, 4)), Bond(type=1, atom_indices=(4, 5)), Bond(type=1, atom_indices=(4, 6)), Bond(type=1, atom_indices=(6, 7)), Bond(type=2, atom_indices=(7, 8)), Bond(type=1, atom_indices=(8, 9)), Bond(type=2, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(11, 12)), Bond(type=1, atom_indices=(7, 12))), _source='\\nCTCC\\n', _format='mrv', _to_svg=, _native_handle=130, _to_str=, _properties={})" ] }, - "execution_count": 25, + "execution_count": 20, "metadata": {}, "output_type": "execute_result" } @@ -10929,6 +10929,185 @@ "advanced_options.protect_double_bond_stereo = True\n", "major_tautomer(mol, options=advanced_options)" ] + }, + { + "cell_type": "markdown", + "id": "8192f090-4704-42fb-8711-c63f0defd474", + "metadata": {}, + "source": [ + "### **Geometrical calculations**" + ] + }, + { + "cell_type": "markdown", + "id": "1c0a8bc1-30a9-4c59-a54d-0efa726c3eba", + "metadata": {}, + "source": [ + "#### Polar Surface Area (2D) " + ] + }, + { + "cell_type": "markdown", + "id": "58e0a722-5ac5-4763-b058-05187ced806a", + "metadata": {}, + "source": [ + "For more information about this plugin, check the [public documentation](https://docs.chemaxon.com/latest/calculators_polar-surface-area-plugin-2d.html)." + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "id": "e35b2aed-9ce1-4f77-b662-3bfc4164a766", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "The molecule: (aspirin)\n" + ] + }, + { + "data": { + "image/svg+xml": [ + "CH3OOOHO\n" + ], + "text/plain": [ + "Molecule(atoms=(Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)),)), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(1, 2)),)), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(1, 3)), Bond(type=1, atom_indices=(3, 4)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(4, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(7, 8)), Bond(type=2, atom_indices=(8, 9)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(8, 9)), Bond(type=1, atom_indices=(4, 9)), Bond(type=1, atom_indices=(9, 10)))), Atom(symbol='C', atomic_number=6, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(10, 12)))), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=1, atom_indices=(10, 11)),)), Atom(symbol='O', atomic_number=8, mass_number=0, mapping=0, bonds=(Bond(type=2, atom_indices=(10, 12)),))), bonds=(Bond(type=1, atom_indices=(0, 1)), Bond(type=2, atom_indices=(1, 2)), Bond(type=1, atom_indices=(1, 3)), Bond(type=1, atom_indices=(3, 4)), Bond(type=2, atom_indices=(4, 5)), Bond(type=1, atom_indices=(5, 6)), Bond(type=2, atom_indices=(6, 7)), Bond(type=1, atom_indices=(7, 8)), Bond(type=2, atom_indices=(8, 9)), Bond(type=1, atom_indices=(4, 9)), Bond(type=1, atom_indices=(9, 10)), Bond(type=1, atom_indices=(10, 11)), Bond(type=2, atom_indices=(10, 12))), _source='CC(=O)OC1=CC=CC=C1C(O)=O', _format='', _to_svg=, _native_handle=135, _to_str=, _properties={})" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Polar Surface Area value: 63.6\n" + ] + } + ], + "source": [ + "from chemaxon.calculations import polar_surface_area\n", + "\n", + "mol_psa = import_mol('CC(=O)OC1=CC=CC=C1C(O)=O')\n", + "psa_value = polar_surface_area(mol_psa)\n", + "\n", + "print('The molecule: (aspirin)')\n", + "display(mol_psa)\n", + "print('Polar Surface Area value: ' + str(psa_value))\n" + ] } ], "metadata": { @@ -10950,7 +11129,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.3" + "version": "3.14.1" } }, "nbformat": 4, diff --git a/jupyter/02_calculators.py b/jupyter/02_calculators.py index 477fb1f..47730ff 100644 --- a/jupyter/02_calculators.py +++ b/jupyter/02_calculators.py @@ -253,3 +253,23 @@ def display_tautomer_result(result: list): advanced_options = TautomerAdvancedOptions() advanced_options.protect_double_bond_stereo = True major_tautomer(mol, options=advanced_options) + +# %% [markdown] +# ### **Geometrical calculations** + +# %% [markdown] +# #### Polar Surface Area (2D) + +# %% [markdown] +# For more information about this plugin, check the [public documentation](https://docs.chemaxon.com/latest/calculators_polar-surface-area-plugin-2d.html). + +# %% +from chemaxon.calculations import polar_surface_area + +mol_psa = import_mol('CC(=O)OC1=CC=CC=C1C(O)=O') +psa_value = polar_surface_area(mol_psa) + +print('The molecule: (aspirin)') +display(mol_psa) +print('Polar Surface Area value: ' + str(psa_value)) +