skills/claude-scientific-skills
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Timothy Kassis
2025-10-21 12:50:07 -07:00
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scientific-packages/diffdock/SKILL.md
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@@ -18,9 +18,9 @@ DiffDock is a diffusion-based deep learning tool for molecular docking that pred
**Key Distinction:** DiffDock predicts **binding poses** (3D structure) and **confidence** (prediction certainty), NOT binding affinity (ΔG, Kd). Always combine with scoring functions (GNINA, MM/GBSA) for affinity assessment.
## When to Use DiffDock
## When to Use This Skill
Invoke this skill when users request:
This skill should be used when:
- "Dock this ligand to a protein" or "predict binding pose"
- "Run molecular docking" or "perform protein-ligand docking"