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

Powerful, efficient particle trajectory analysis in scientific Python.

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

A tool for retrosynthetic planning

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.

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

Some useful RDKit functions

Parameter/topology editor and molecular simulator

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Quantum chemistry program executor and IO standardizer (QCSchema).

An open library to work with pharmacophores.

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

Molsystem provides a general class for handling molecular and periodic systems

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

SchNetPack - Deep Neural Networks for Atomistic Systems

Interaction Fingerprints for protein-ligand complexes and more

Descriptor computation(chemistry) and (optional) storage for machine learning

Benchmarks for generative chemistry