datamol
Pythonic wrapper around RDKit with simplified interface and sensible defaults. Preferred for standard drug discovery including 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.
v1.0.0New
Signing
SignedSLSA L2- Signed by
- skills-hub.ai distributor
- Method
- Distributor-signed by skills-hub.aiCryptographically signed by the skills-hub.ai distributor key at publish time.
- Signed
Install this skill
Run this command in your terminal. No account required — it auto-detects your AI tool and installs the skill file.
npx @skills-hub-ai/cli install scientific-skills-datamolOr download directly:
Browse all CLI commands →Setup by platform
Install
One-click setup for your editorRun in your project root
npx @skills-hub-ai/cli install scientific-skills-datamol --target claude-codeInstructions
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