RDKit Cheminformatics Toolkit

"Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control

Source: github.com/davila7/claude-code-templates/tree/main/cli-tool/components/skills/scientific/rdkit · License: MIT