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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.

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Install

armory install rdkit --cli claude

writes the skill into.claude/skills/rdkit/SKILL.mdListed as compatible

Configuration
# fetches the source and writes it to:
.claude/skills/rdkit/SKILL.md

Needs the armory CLI · not on npm yet, build it from cli/ in the repository

What it is

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.

When to use it

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 / invoke

# Copy the skill into your .claude/skills/ directory
curl -sL https://raw.githubusercontent.com/davila7/claude-code-templates/main/cli-tool/components/skills/scientific/rdkit/SKILL.md -o .claude/skills/rdkit/SKILL.md

Notes

Extracted from davila7/claude-code-templates, rdkit category.