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diffdock-nim

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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.

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# 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.
- `references/examples.md`: compact hosted/local and pose-saving patterns.

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