Verified record · from the answer index

rdkit

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 dat

skill:k-dense-ai/scientific-agent-skills/rdkit · published by k-dense-ai · source repository