RDKit Cheminformatics
Agent guidance for RDKit: molecule parsing, descriptors, fingerprints and substructure search.
Install
Ships scriptsnpx skills add K-Dense-AI/scientific-agent-skills
Cheminformatics work needing direct RDKit control: molecular I/O, descriptors, fingerprints, reactions, conformers.
- Author
- K-Dense Inc.
- License
- BSD-3-Clause
Covers the fine-grained side of RDKit — manual sanitization, custom descriptor sets, reaction handling, 2D and 3D coordinate generation — rather than the convenience wrappers built on top of it. Twelve capability areas ship with worked code, from SMILES and SDF reading through similarity search. Installation notes warn against mixing the conda-forge and PyPI builds in one environment.
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