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name: web-ui description: "Use, deploy, debug, and inspect DiffDock's Gradio web UI and downloadable output archives." disable-model-invocation: true metadata: disco-role: operating license: MIT

DiffDock Web UI

Use this sub-skill when a user wants to launch DiffDock's Gradio interface, understand the single-complex UI inputs, debug app startup/runtime issues, or inspect the zip returned by the UI.

Start Here

• For launch, deployment, input precedence, configuration upload, and sample-count behavior, read references/ui-workflow.md.
• For downloaded result archives, ranked SDF naming, confidence labels, PDB/SDF recovery, and visualization gaps, read references/output-zip-format.md.
• For app import errors, Gradio dependency issues, PDB download failures, missing inputs, temp/output zip problems, heavy DiffDock runtime failures, and browser/port issues, read references/troubleshooting.md.
• To summarize a returned archive without importing Gradio or DiffDock, run scripts/inspect_diffdock_output_zip.py.

Scope And Routing

This sub-skill covers the Gradio app only: one protein plus one ligand, optional YAML config upload, sample count control, app launch/deployment constraints, and the UI zip/result visualization conventions.

Route these tasks elsewhere:

• Full command-line inference flags, CSV/batch inference, model checkpoint options, and default_inference_args.yaml tuning: ../docking-inference/SKILL.md.
• Shared installation, CUDA/Torch/RDKit/PyG/ESM/OpenFold/ProDy dependency failures: ../../references/troubleshooting.md.
• Training, benchmark evaluation, dataset preparation, or confidence-model development: the relevant sibling sub-skill.

Quick Commands

# Launch the app from a DiffDock checkout after installing the runtime stack.
python app/main.py

# Use a custom Gradio port.
GRADIO_SERVER_PORT=7861 python app/main.py

# Inspect a downloaded DiffDock UI zip.
python sub-skills/web-ui/scripts/inspect_diffdock_output_zip.py diffdock_output.zip

Key Facts

• The web UI is a convenience wrapper around DiffDock inference for one complex at a time; use command-line inference for batch workflows.
• Protein input can be a PDB ID or an uploaded .pdb; ligand input can be a SMILES string or an uploaded .sdf/.mol2 file.
• If a PDB ID is supplied and no protein file is uploaded, the app downloads the PDB from RCSB before running inference.
• The optional YAML config replaces the default inference config path; it must contain every argument required for the intended run.
• The sample-count UI field maps to samples_per_complex and is limited to integer values from 1 through 100 in the app.
• Directly importing the app module from outside the app directory can fail because mol_viewer is imported as a sibling module; launch through the app entrypoint or ensure the app directory is importable.