Pythonic wrapper around RDKit with a simplified interface and sensible defaults. Preferred for standard drug discovery work — SMILES/SELFIES/InChI conversion, molecule standardization and sanitization, descriptors, ECFP and other fingerprints, Tanimoto distance matrices, Butina clustering and diverse subset picking, Bemis-Murcko scaffolds and scaffold splits, BRICS/RECAP fragmentation, 3D…
Install
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill datamolnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill datamol -a claude-code -gnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill datamol -a codex -ggemini skills install https://github.com/K-Dense-AI/drug-discovery-agent-skills.git --path skills/datamolgh skill install K-Dense-AI/drug-discovery-agent-skills datamolgit clone --depth 1 https://github.com/K-Dense-AI/drug-discovery-agent-skills /tmp/K-Dense-AI__drug-discovery-agent-skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/datamol ~/.claude/skills/datamol # Claude Code
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/datamol ~/.agents/skills/datamol # Codex, Cursor, Gemini CLI, Copilot, OpenCode