The official sources for the RDKit library
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Python package for graph neural networks in chemistry and biology
Molecular Processing Made Easy.
Universal cheminformatics toolkit, utilities and database search tools
Python for chemoinformatics
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.