Wraps RDKit in a high-level, pandas-friendly datamol interface with sensible defaults for everyday drug discovery — SMILES/SDF loading into DataFrames, molecule standardization, descriptors, fingerprints, Butina clustering, 3D conformer generation, scaffold analysis, and parallel batch processing, returning native rdkit.Chem.Mol objects.
Install
npx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-datamolnpx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-datamol -a claude-code -gnpx skills add AlterLab-IEU/AlterLab-Academic-Skills --skill alterlab-datamol -a codex -ggemini skills install https://github.com/AlterLab-IEU/AlterLab-Academic-Skills.git --path skills/cheminformatics/alterlab-datamolgh skill install AlterLab-IEU/AlterLab-Academic-Skills alterlab-datamolgit clone --depth 1 https://github.com/AlterLab-IEU/AlterLab-Academic-Skills /tmp/AlterLab-IEU__AlterLab-Academic-Skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-datamol ~/.claude/skills/alterlab-datamol # Claude Code
cp -R /tmp/AlterLab-IEU__AlterLab-Academic-Skills/skills/cheminformatics/alterlab-datamol ~/.agents/skills/alterlab-datamol # Codex, Cursor, Gemini CLI, Copilot, OpenCode