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.
How to install diffdock?
jimliu/science-skills/diffdock
$npx -y skills add jimliu/science-skills --skill diffdockInstalls into the current project.
›Prefer a prompt? Paste this to your agent
Run `npx skills use "https://github.com/jimliu/science-skills" --skill "jimliu/science-skills/diffdock"` and follow the generated skill instructions now. Read its complete output, redirecting it to a temporary file first if necessary. Resolve relative paths from the supporting-files directory it provides.
Use the skills in "https://github.com/jimliu/science-skills" that are relevant to the current task. Run `npx skills add "https://github.com/jimliu/science-skills"` and select the relevant skills, then follow their instructions.
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