Run DiffDock molecular docking via NVIDIA NIM to predict small-molecule binding poses against protein targets. Use for DiffDock, molecular docking, ligand docking, blind docking, SMILES or SDF ligands, ranked poses, confidence scores, hosted NVIDIA API, or local Docker deployment.
Install
npx skills add NVIDIA/skills --skill diffdock-nimnpx skills add NVIDIA/skills --skill diffdock-nim -a claude-code -gnpx skills add NVIDIA/skills --skill diffdock-nim -a codex -ggemini skills install https://github.com/NVIDIA/skills.git --path skills/bionemo-diffdock-nimgh skill install NVIDIA/skills diffdock-nimgit clone --depth 1 https://github.com/NVIDIA/skills /tmp/NVIDIA__skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/NVIDIA__skills/skills/bionemo-diffdock-nim ~/.claude/skills/diffdock-nim # Claude Code
cp -R /tmp/NVIDIA__skills/skills/bionemo-diffdock-nim ~/.agents/skills/diffdock-nim # Codex, Cursor, Gemini CLI, Copilot, OpenCode