Run or plan DiffDock molecular docking workflows. Use when a task asks for protein-ligand pose prediction, docking setup, ligand/protein preparation, pose ranking, or docking-result verification.
Installs into .claude/skills of the current project.
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---
name: diffdock
description: Run or plan DiffDock molecular docking workflows. Use when a task asks for protein-ligand pose prediction, docking setup, ligand/protein preparation, pose ranking, or docking-result verification.
---
# DiffDock
Use this skill for protein-ligand docking and pose review.
Workflow:
1. Record protein source, chain selection, binding site context, ligand identity, protonation/tautomer assumptions, and known cofactors.
2. Verify the available execution path and dependency stack before claiming a docking run is possible.
3. Preserve input PDB/mmCIF, ligand SDF/SMILES, prepared structures, command, seed, package version, and logs.
4. Save ranked poses, confidence scores, contact summaries, and 3D previews as artifacts in the run output folder (`outputs/`).
5. Compare poses against known ligands, active-site residues, experimental structures, or orthogonal docking where the conclusion matters.
Report docking as a ranked hypothesis, not binding proof.
