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.
Use this skill when the task matches the description above or the source path clearly applies. Start with this concise entrypoint; open ../../../../../skills/by-category/science-research-data-analysis/latest-release-community/rdkit/SKILL.md only when implementation details, commands, assets, or references are needed.
AGENTS.md; use one AI session only.../../../../../skills/by-category/science-research-data-analysis/latest-release-community/rdkit/SKILL.mdeb20fb0dcb0b1dadaa3db2737188f0755bbc4770docs/benchmark-results.md0skill-proof-k-dense-ai-scientific-agent-skills-scientific-skills-rdkit-skill-md, , , science-research-and-data-analysis-cellxgene-censusscience-research-and-data-analysis-chemblscience-research-and-data-analysis-ome-ngff-samplesDo not claim this skill passed a runtime benchmark until a validated artifact exists.