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ketatam / DiffDock-PP

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
https://arxiv.org/abs/2304.03889
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Error when trying single_pair_dataset example #8

Closed yuqiusanofi closed 1 year ago

yuqiusanofi commented 1 year ago

Errors when testing the single_pair_dataset example (1A2K): Total time spent: 169.33692002296448 ligand_rmsd_summarized: {'mean': 23.944883, 'median': 23.944883, 'std': 0.0, 'lt1': 0.0, 'lt2': 0.0, 'lt5': 0.0, 'lt10': 0.0} complex_rmsd_summarized: {'mean': 14.106365, 'median': 14.106365, 'std': 0.0, 'lt1': 0.0, 'lt2': 0.0, 'lt5': 0.0, 'lt10': 0.0} interface_rmsd_summarized: {'mean': 9.92274, 'median': 9.92274, 'std': 0.0, 'lt1': 0.0, 'lt2': 0.0, 'lt5': 0.0, 'lt10': 100.0} Traceback (most recent call last): File "/common/workdir/DiffDock-PP/src/main_inf.py", line 620, in main() File "/common/workdir/DiffDock-PP/src/main_inf.py", line 354, in main dump_predictions(args,results) File "/common/workdir/DiffDock-PP/src/main_inf.py", line 383, in dump_predictions with open(args.prediction_storage, 'wb') as f: FileNotFoundError: [Errno 2] No such file or directory: 'storage/run_on_pdb_pairs.pkl'

ketatam commented 1 year ago

Hi! Thanks for your interest in our work and for raising this issue.

You get this error because the folder storage does not exist and was not pushed along with the code. You can simply solve it by creating a folder named storage in the main repo.