Data Science & Analytics
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 datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
- Publisher / source
- benchflow-ai/skillsbench (found on GitHub top repositories)
- Upstream record
- benchflow-ai/skillsbench
- Version
- Version 1
- Published
- Publication review
- Approved for publication
- Content fingerprint
765c294784d94663df4974b22b11e20a5f663baf33e43bb8e22482608e88f64d