devalab / DeepPocket

Ligand Binding Site detection using Deep Learning
MIT License
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predict.py running error #21

Closed tinyimp80 closed 1 year ago

tinyimp80 commented 1 year ago

Hi, I have some issues when running 'predict.py'.

It seems can't find 'class_checkpoint' and 'seg_checkpoint'.

python predict.py -p Downloads/3g73.pdb -c first_model_fold1_best_test_auc_85001.pth.tar -s seg0_best_test_IOU_91.pth.tar -r 3

DeepPocket/predict.py:14: DeprecationWarning: the imp module is deprecated in favour of importlib; see the module's documentation for alternative uses import imp /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/pairwise2.py:283: BiopythonDeprecationWarning: Bio.pairwise2 has been deprecated, and we intend to remove it in a future release of Biopython. As an alternative, please consider using Bio.Align.PairwiseAligner as a replacement, and contact the Biopython developers if you still need the Bio.pairwise2 module. BiopythonDeprecationWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain A is discontinuous at line 3096. PDBConstructionWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain B is discontinuous at line 3097. PDBConstructionWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain A is discontinuous at line 3098. PDBConstructionWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain B is discontinuous at line 3146. PDBConstructionWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain C is discontinuous at line 3177. PDBConstructionWarning, /home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/Bio/PDB/StructureBuilder.py:92: PDBConstructionWarning: WARNING: Chain D is discontinuous at line 3218. PDBConstructionWarning, POCKET HUNTING BEGINS mkdir: cannot create directory ‘Downloads/3g73_nowat_out/pockets’: File exists POCKET HUNTING ENDS Traceback (most recent call last): File "DeepPocket/predict.py", line 87, in class_checkpoint=torch.load(args.class_checkpoint) File "/home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/torch/serialization.py", line 579, in load with _open_file_like(f, 'rb') as opened_file: File "/home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/torch/serialization.py", line 230, in _open_file_like return _open_file(name_or_buffer, mode) File "/home/park/miniconda3/envs/torchdrug/lib/python3.7/site-packages/torch/serialization.py", line 211, in init super(_open_file, self).init(open(name, mode)) FileNotFoundError: [Errno 2] No such file or directory: 'first_model_fold1_best_test_auc_85001.pth.tar'

Plz help...!! Thanks

RishalAggarwal commented 1 year ago

you need to download the class and seg checkpoint files that you would like to use from the link given in the readme

tinyimp80 commented 1 year ago

Thanks!!