name: diffdock-nim description: > 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. license: Apache-2.0 AND CC-BY-4.0 compatibility: "requests>=2.28" allowed-tools: Bash, Read, Write, AskUserQuestion
DiffDock NIM
Predict protein-ligand binding poses with blind docking. Use this guide for first-pass hosted/local usage; load supplemental files only when needed:
references/api.md: exact hosted/local endpoints, schemas, Docker flags.references/science.md: docking use cases, limits, and handoffs.references/parameters.md: ligand formats, pose counts, diffusion controls.references/validation.md: receptor, ligand, pose, and confidence checks.