A project (and object) for storing, manipulating, and converting molecular mechanics data.

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Some useful RDKit functions

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

Differentiable, Hardware Accelerated, Molecular Dynamics

A tool for retrosynthetic planning

MD pharmacophores and virtual screening

Parsers and algorithms for computational chemistry logfiles

Molecular Processing Made Easy.

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

A pocket volume analyzer for use in protein modeling.

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Molsystem provides a general class for handling molecular and periodic systems

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Powerful, efficient particle trajectory analysis in scientific Python.

ChEMBL database structure pipelines

Semiempirical Extended Tight-Binding Program Package