rdkit/rdkit

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

Message Passing Neural Networks for Molecule Property Prediction

FAIR Chemistry's library of machine learning methods for chemistry

Practical Cheminformatics Tutorials

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

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

Graphormer is a general-purpose deep learning backbone for molecular modeling.

Turn any AI agent into an AI Scientist. The #1 Agent Skills library for science, used by 250,000+ scientists worldwide. 177 ready-to-use validated skills plus 100+ scientific databases covering biology, chemistry, medicine, and drug discovery. Compatible with Cursor, Claude Code, Codex, Pi, Antigravity, and the open Agent Skills standard.

AlphaFold 3 inference pipeline.