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bionemo-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.

When to use

• DiffDock molecular docking
• ligand docking
• blind docking
• SMILES or SDF ligands
• ranked poses
• confidence scores
• hosted NVIDIA API
• local Docker deployment

When not to use

• non-ATOM protein records
• ligand_file_type set to smiles

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