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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Installation for Agentic Skill
View all platforms →skilz install davila7/claude-code-templates/datamol skilz install davila7/claude-code-templates/datamol --agent opencode skilz install davila7/claude-code-templates/datamol --agent codex skilz install davila7/claude-code-templates/datamol --agent gemini
First time? Install Skilz: pip install skilz
Works with 14 AI coding assistants
Cursor, Aider, Copilot, Windsurf, Qwen, Kimi, and more...
Extract and copy to ~/.claude/skills/ then restart Claude Desktop
git clone https://github.com/davila7/claude-code-templates cp -r claude-code-templates/cli-tool/components/skills/scientific/datamol ~/.claude/skills/ Need detailed installation help? Check our platform-specific guides:
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Agentic Skill Details
- Repository
- claude-code-templates
- Type
- Non-Technical
- Meta-Domain
- general
- Primary Domain
- general
- Sub-Domain
- analysis drug rdkit
- Market Score
- 35.5
Browse Category
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