Agent skill · research science · k-dense-ai
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.
Why this skill is useful
Provides domain-specific knowledge and advanced cheminformatics capabilities that the AI wouldn't reliably generate on its own.
What it needs
Requires rdkit installed locally. About 4k tokens when loaded. Last updated 2026-08-03. 32,849 stars on the source repository.
What this skill does
RDKit Cheminformatics Toolkit Overview RDKit is a comprehensive cheminformatics library providing Python APIs for molecular analysis and manipulation. This skill provides guidance for reading/writing molecular structures, calculating descriptors, fingerprinting, substructure searching, chemical reactions, 2D/3D coordinate generation, and molecular visualization. Use this skill for drug discovery, computational chemistry, and cheminformatics research tasks. Current baseline (checked 2026-06-07): RDKit 2026.03.3 is the latest GitHub/PyPI release (rdkit 2026.3.3 on PyPI). Official installation docs continue to recommend conda-forge for most users, while cross-platform PyPI wheels are published under the rdkit package name. rdkit-pypi is the old PyPI package name and should only appear when maintaining legacy environments. Installation and Setup Use uv when installing into an existing Python environment: For reproducible chemistry environments, especially when mixing compiled scientific packages, conda-forge remains the upstream recommendation: Avoid installing both conda rdkit and PyPI rdkit/rdkit-pypi into the same environment unless you are deliberately debugging packaging behavior. Mixed installs can make it unclear which binary extension is being imported. …
How to use it
Reference it in AdaL, Claude Code, Cursor or any coding agent — nothing to install:
@skills k-dense-ai/rdkit