Cheminformatics toolkit for fine-grained molecular control. Parse and write SMILES, SDF, MOL and InChI; compute descriptors (MW, LogP, TPSA, QED, Bertz); build fingerprints (Morgan/ECFP, RDKit, MACCS, atom pair, torsion) and score Tanimoto, Dice or cosine similarity; run SMARTS substructure search and reaction SMARTS; generate 2D depictions and ETKDG 3D conformers; extract Murcko scaffolds and…
安装
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill rdkitnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill rdkit -a claude-code -gnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill rdkit -a codex -ggemini skills install https://github.com/K-Dense-AI/drug-discovery-agent-skills.git --path skills/rdkitgh skill install K-Dense-AI/drug-discovery-agent-skills rdkitgit 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/rdkit ~/.claude/skills/rdkit # Claude Code
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/rdkit ~/.agents/skills/rdkit # Codex, Cursor, Gemini CLI, Copilot, OpenCode