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.
How to install diffdock-nim?
nvidia-bionemo/bionemo-agent-toolkit/diffdock-nim
$npx -y skills add nvidia-bionemo/bionemo-agent-toolkit --skill diffdock-nimInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/nvidia-bionemo/bionemo-agent-toolkit" --skill "nvidia-bionemo/bionemo-agent-toolkit/diffdock-nim"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/nvidia-bionemo/bionemo-agent-toolkit" that are relevant to the current task. Run `npx skills add "https://github.com/nvidia-bionemo/bionemo-agent-toolkit"` and select the relevant skills, then follow their instructions.
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