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.
- Version
- 1.3
- License
- BSD-3-Clause license
- Compatibility
- Examples target RDKit 2026.03.x. Use conda-forge for the broadest binary support or PyPI package `rdkit` for supported platform wheels; `rdkit-pypi` is the legacy PyPI name.
Pinned to revision 70a605012eee, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/rdkit/SKILL.md
- skills/rdkit/references/api_reference.md
- skills/rdkit/references/core_capabilities.md
- skills/rdkit/references/descriptors_reference.md
- skills/rdkit/references/smarts_patterns.md
- skills/rdkit/references/workflows_and_best_practices.md
- skills/rdkit/scripts/molecular_properties.py
- skills/rdkit/scripts/similarity_search.py
- skills/rdkit/scripts/substructure_filter.py
Every link opens the file at its source, pinned to the revision this page describes.