Skill

RDKit Cheminformatics

Agent guidance for RDKit: molecule parsing, descriptors, fingerprints and substructure search.

Install

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npx skills add K-Dense-AI/scientific-agent-skills

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Cheminformatics work needing direct RDKit control: molecular I/O, descriptors, fingerprints, reactions, conformers.

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Author: K-Dense Inc.
License: BSD-3-Clause

Repositoryhttps://github.com/K-Dense-AI/scientific-agent-skills

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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