diffdock

diffdock is a Bioinformatics & life sciences skill for AI agents, published by PKU-YuanGroup in the OpenAI4S repository on GitHub. Skillspace rates diffdock C (72/100) and it passed the safety scan; the rating is based on static analysis only.

Predict small-molecule binding poses with DiffDock-L (Corso et al. 2023/2024, github.com/gcorso/DiffDock) — blind diffusion docking that places a ligand into a protein pocket without a predefined search box and ranks the samples with a learned confidence model. Reach for this skill to dock a SMILES or SDF against a PDB, to generate ranked 3D poses for a small fragment library, or to get a starting pose for downstream rescoring. DiffDock predicts geometry, not affinity.

Grade

C

Quality

72 / 100

Safety

Passed

GitHub stars

111

Unproven: rated by static analysis only, not yet compared head-to-head.

Not launch-quality. It is graded C with a clean safety verdict, but our quality filters exclude it: it is a near-duplicate variant of another skill. So it is not in our launch-quality set, the skills our MCP server searches and recommends. How launch-quality is decided

Our two independent classifiers differ on this skill's category, so treat the placement as provisional.

This rating describes the version of the repository we crawled; it may have changed since, so go by its current files.

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