datamol
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
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Install
armory install datamol --cli claudewrites the skill into.claude/skills/datamol/SKILL.mdListed as compatible
# fetches the source and writes it to:
.claude/skills/datamol/SKILL.mdNeeds the armory CLI · not on npm yet, build it from cli/ in the repository
What it is
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
When to use it
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery: SMILES parsing, standardization, descriptors, fingerprints, clustering, 3D conformers, parallel processing. Returns native rdkit.Chem.Mol objects. For advanced control or custom parameters, use rdkit directly.
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/datamol/SKILL.md -o .claude/skills/datamol/SKILL.md
Notes
Extracted from davila7/claude-code-templates, datamol category.