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.
How to install rdkit?
benchflow-ai/skillsbench/rdkit
$npx -y skills add benchflow-ai/skillsbench --skill rdkitInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/benchflow-ai/skillsbench" --skill "benchflow-ai/skillsbench/rdkit"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/benchflow-ai/skillsbench" that are relevant to the current task. Run `npx skills add "https://github.com/benchflow-ai/skillsbench"` and select the relevant skills, then follow their instructions.
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