openbabel/openbabel

The official sources for the RDKit library

Practical Cheminformatics Tutorials

Message Passing Neural Networks for Molecule Property Prediction

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

FAIR Chemistry's library of machine learning methods for chemistry

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Open-source foundation of the user-sponsored PyMOL molecular visualization system.

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.