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.
Install
npx skills add davila7/claude-code-templates --skill datamolnpx skills add davila7/claude-code-templates --skill datamol -a claude-code -gnpx skills add davila7/claude-code-templates --skill datamol -a codex -ggemini skills install https://github.com/davila7/claude-code-templates.git --path cli-tool/components/skills/scientific/datamolgh skill install davila7/claude-code-templates datamolgit clone --depth 1 https://github.com/davila7/claude-code-templates /tmp/davila7__claude-code-templates
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/davila7__claude-code-templates/cli-tool/components/skills/scientific/datamol ~/.claude/skills/datamol # Claude Code
cp -R /tmp/davila7__claude-code-templates/cli-tool/components/skills/scientific/datamol ~/.agents/skills/datamol # Codex, Cursor, Gemini CLI, Copilot, OpenCode