diffdock

Quick Review

Exceptional molecular docking skill with comprehensive documentation. The SKILL.md provides crystal-clear invocation guidance with concrete commands for single and batch docking workflows. Task knowledge is excellent - includes setup verification scripts, batch preparation tools, result analysis utilities, and detailed parameter tuning guidance. Structure is very well organized with a logical flow from basics to advanced techniques, with appropriate delegation to reference files for deep-dive topics. The skill addresses a genuinely novel need: molecular docking via deep learning requires specialized environment setup (PyTorch Geometric, ESM, CUDA), domain-specific parameter tuning (temperature sampling, torsion angles), and careful interpretation of confidence scores vs binding affinity - all of which would consume significant tokens if handled by a CLI agent alone. Minor point: while excellently organized, the main SKILL.md is quite comprehensive and could theoretically be slightly more concise, though the current balance between overview and actionable detail is still very strong.