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.
8.7
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Excellent cheminformatics skill with comprehensive coverage of RDKit capabilities. The description clearly positions this as an advanced toolkit versus simpler alternatives (datamol), enabling proper skill selection. SKILL.md is exceptionally well-structured with 12 distinct capability sections, each containing working code examples, important notes, and parameter guidance. Task knowledge is outstanding - covers molecular I/O, sanitization, descriptors, fingerprints, SMARTS matching, reactions, 3D generation, visualization, and advanced topics like pharmacophores. Includes practical workflows, best practices, performance optimization, and common pitfalls. References additional files for API details, descriptors, and SMARTS patterns. The skill is highly novel - RDKit's complexity (sanitization steps, SMARTS syntax, conformer generation, reaction SMARTS) would consume substantial tokens for a CLI agent to navigate independently. Minor improvement possible: could add a quick-reference table mapping common tasks to relevant sections for faster navigation in the lengthy document.
davila7
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