A curated list of Python packages related to chemistry
Repository Index
47,133 repositories indexed
1–7 of 7 · Most stars
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.