Some useful RDKit functions
Periodic table, physical constants, and molecule parsing for quantum chemistry.
A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Molsystem provides a general class for handling molecular and periodic systems
Universal cheminformatics toolkit, utilities and database search tools
Official Python client for accessing ChEMBL API
A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.
Source code for molecular graphics program UCSF ChimeraX
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Dynamic pharmacophore modeling of molecular interactions
An open library to work with pharmacophores.
Consensus pharmacophore for Drug Design
macromolecular crystallography library and utilities
📐 Symmetry-corrected RMSD in Python
pythonic interface to virtual screening software
Tools (written in C using htslib) for manipulating next-generation sequencing data
Molecule Validation and Standardization
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
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