rdkit

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