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

Calculation of interatomic interactions in molecular structures

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

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

Some useful RDKit functions

ChEMBL database structure pipelines

Semiempirical Extended Tight-Binding Program Package

Powerful, efficient particle trajectory analysis in scientific Python.

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).

Molecular Processing Made Easy.

A pocket volume analyzer for use in protein modeling.

A tool for retrosynthetic planning

Parsers and algorithms for computational chemistry logfiles

MD pharmacophores and virtual screening

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative

macromolecular crystallography library and utilities

Molsystem provides a general class for handling molecular and periodic systems

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