DiffDock
SkillProductivityLets your agent run and plan DiffDock molecular docking to predict how a ligand binds a protein.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the DiffDock skill
About this capability
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.
What this skill tells your AI
The instructions your AI receives, as published by companion-inc/feynman in skills/diffdock/SKILL.md and read by ahel’s review.
Use this skill for protein-ligand docking and pose review.
Workflow:
- Record protein source, chain selection, binding site context, ligand identity, protonation/tautomer assumptions, and known cofactors.
- Verify the available execution path and dependency stack before claiming a docking run is possible.
- Preserve input PDB/mmCIF, ligand SDF/SMILES, prepared structures, command, seed, package version, and logs.
- Save ranked poses, confidence scores, contact summaries, and 3D previews as Feynman artifacts.
- 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.
Signals
- GitHub stars
- 10k
- Forks
- 1k
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
diffdock-companion-inc- Source
- github.com/companion-inc/feynman