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.
Install
npx skills add K-Dense-AI/scientific-agent-skills --skill datamolnpx skills add K-Dense-AI/scientific-agent-skills --skill datamol -a claude-code -gnpx skills add K-Dense-AI/scientific-agent-skills --skill datamol -a codex -ggemini skills install https://github.com/K-Dense-AI/scientific-agent-skills.git --path skills/datamolgh skill install K-Dense-AI/scientific-agent-skills datamolgit clone --depth 1 https://github.com/K-Dense-AI/scientific-agent-skills /tmp/K-Dense-AI__scientific-agent-skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/K-Dense-AI__scientific-agent-skills/skills/datamol ~/.claude/skills/datamol # Claude Code
cp -R /tmp/K-Dense-AI__scientific-agent-skills/skills/datamol ~/.agents/skills/datamol # Codex, Cursor, Gemini CLI, Copilot, OpenCode