The official sources for the RDKit library
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Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Python package for graph neural networks in chemistry and biology
The Chemistry Development Kit
Molecular Processing Made Easy.
Universal cheminformatics toolkit, utilities and database search tools
Deep Reinforcement Learning for de-novo Drug Design
A curated list of resources for machine learning for small-molecule drug discovery
Python for chemoinformatics
Graph-based molecule modeling toolkit for cheminformatics
Molecule Validation and Standardization
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
Kekule widget for common-lisp-jupyter