Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
8.7
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0
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AI & LLM
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Exceptional skill for molecular docking with DiffDock. The description is comprehensive and clear, enabling CLI agents to invoke the skill confidently. Task knowledge is extensive with detailed workflows, commands, helper scripts, and complete parameter guidance. Structure is excellent with organized sections, helper scripts, and referenced documentation files. The skill is highly novel for CLI agents—molecular docking requires specialized deep learning tools, GPU setup, complex parameter tuning, and domain expertise in computational chemistry that would be token-intensive and error-prone for an agent to replicate. Minor improvement possible in SKILL.md overview brevity, but the thorough documentation is actually beneficial for this complex domain.
davila7
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