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; expected naming is <ID>_r_b.pdb and <ID>_l_b.pdb.
Provide a --data_file listing IDs (one per line), for example 1A2K.
Use --config_file, --data_path, --data_file, --save_path.
The service forces canonical runtime args including model paths and writes /outputs/predictions.pkl.

Straightforward run

--config_file=config/single_pair_inference.yaml
--data_path=/inputs
--data_file=/inputs/pairs.txt
--save_path=/outputs/diffdock_pp_run1
--num_samples=1
--num_inference_complexes=1
--no_tqdm

Expected output artifact: /outputs/predictions.pkl (Python pickle for downstream post-processing).

Submit

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