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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Need to make 'storage' directory before running inference #16

Open pottsj21 opened 11 months ago

pottsj21 commented 11 months ago

When running src/inference.sh with the single_pair_inference config file provided, I get this error:

Traceback (most recent call last):
  File "/home/DiffDock-PP/src/main_inf.py", line 620, in <module>
    main()
  File "/home/DiffDock-PP/src/main_inf.py", line 354, in main
    dump_predictions(args,results)
  File "/home/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/single_pair_run.pkl'

Simply create a 'storage' directory before running inference.sh, or mkdir (if the dir doesn't exist) somewhere in main_inf.py

jh2ee commented 3 months ago

If you run DiffDock in conda environment, you can successfully get a result. Or you have to check your python. Add PATH or ECHO