Agent Skills
› companion-inc/feynman
› diffdock
diffdock
GitHub用于执行或规划DiffDock分子对接工作流，涵盖蛋白-配体姿态预测、结构准备、结果验证及排名假设生成。
Trigger Scenarios
蛋白-配体姿态预测
对接设置与准备
对接结果验证
Install
npx skills add companion-inc/feynman --skill diffdock -g -y
SKILL.md
Frontmatter
{
"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:
- 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.
Version History
- 54d08a3 Current 2026-07-25 07:15
