DiffDock-PP

Protein–protein docking baseline built on DiffDock-PP.

Uses the legacy image from the original 2023 release.

Basics

Place receptor/ligand PDBs in /inputs; a common pattern is 1PPE_r_b.pdb (receptor) and 1PPE_l_b.pdb (ligand).
Uses the bundled config/single_pair_inference.yaml; flags pass straight into the container entrypoint.
Set --save_path to a folder under /outputs to capture results, logs, and args dumps.

--config=config/single_pair_inference.yaml
--pdb_id=1PPE
--pdb_dir=/inputs
--save_path=/outputs/1ppe_demo

Launch via New Job -> DiffDock-PP; the form pre-fills the example above.