Cheminformatics toolkit for fine-grained molecular control. SMILES/SDF parsing, descriptors (MW, LogP, TPSA), fingerprints, substructure search, 2D/3D generation, similarity, reactions. For standard workflows with simpler interface, use datamol (wrapper around RDKit). Use rdkit for advanced control, custom sanitization, specialized algorithms.
Install
npx skills add K-Dense-AI/scientific-agent-skills --skill rdkitnpx skills add K-Dense-AI/scientific-agent-skills --skill rdkit -a claude-code -gnpx skills add K-Dense-AI/scientific-agent-skills --skill rdkit -a codex -ggemini skills install https://github.com/K-Dense-AI/scientific-agent-skills.git --path skills/rdkitgh skill install K-Dense-AI/scientific-agent-skills rdkitgit 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/rdkit ~/.claude/skills/rdkit # Claude Code
cp -R /tmp/K-Dense-AI__scientific-agent-skills/skills/rdkit ~/.agents/skills/rdkit # Codex, Cursor, Gemini CLI, Copilot, OpenCode