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.
Details
- Path
- skills/rdkit
- License
- BSD-3-Clause license
- Allowed tools
- 4
- Bundled scripts
- 3
- Dependencies
- 3
Allowed tools
ReadWriteEditBash
Bundled scripts
- skills/rdkit/scripts/similarity_search.py
- skills/rdkit/scripts/substructure_filter.py
- skills/rdkit/scripts/molecular_properties.py