DiffDock and DiffDock-L diffusion-based molecular docking. Use for blind protein-small-molecule pose prediction from a PDB file or sequence plus SMILES/SDF/MOL2, batch docking over a CSV of complexes, virtual screening triage, sampling multiple poses per complex, and reading the confidence score correctly.
Install
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill diffdocknpx skills add K-Dense-AI/drug-discovery-agent-skills --skill diffdock -a claude-code -gnpx skills add K-Dense-AI/drug-discovery-agent-skills --skill diffdock -a codex -ggemini skills install https://github.com/K-Dense-AI/drug-discovery-agent-skills.git --path skills/diffdockgh skill install K-Dense-AI/drug-discovery-agent-skills diffdockgit 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/diffdock ~/.claude/skills/diffdock # Claude Code
cp -R /tmp/K-Dense-AI__drug-discovery-agent-skills/skills/diffdock ~/.agents/skills/diffdock # Codex, Cursor, Gemini CLI, Copilot, OpenCode