DeepRank / iScore

iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machines
Apache License 2.0
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UnpicklingError: could not find MARK #33

Open NickEdmunds opened 2 years ago

NickEdmunds commented 2 years ago

Describe the bug A clear and concise description of what the bug is. UnpicklingError: could not find MARK occurs when attempting to run iScore.predict using the trained model.

Environment:

To Reproduce Steps/commands to reproduce the behaviour:

  1. created pdb and pssm folders under iScore/test directory
  2. typed either iScore.predict or mpiexec -n iScore.predict.mpi within the test directory (both gave the same error)

Expected Results A. Expected the creating of iScore.predict.txt file

Actual Results or Error Info nick@nick-HP-ZBook-15-G5:~/iScore/test$ iScore.predict /home/nick/.local/lib/python3.8/site-packages/skcuda/cublas.py:284: UserWarning: creating CUBLAS context to get version number warnings.warn('creating CUBLAS context to get version number') Reusing graphs in ./graph/ Reusing kernels in ./kernel/ Traceback (most recent call last): File "/home/nick/.local/bin/iScore.predict", line 7, in exec(compile(f.read(), file, 'exec')) File "/home/nick/iScore/bin/iScore.predict", line 68, in iscore_svm(load_model=None,package_name=args.archive,maxlen=args.maxlen,testID=args.ground_truth) File "/home/nick/iScore/iScore/graphrank/rank.py", line 400, in iscore_svm testdata = DataSet(trainID,Kfile,maxlen,testID=testID) File "/home/nick/iScore/iScore/graphrank/rank.py", line 39, in init self.get_K_matrix() File "/home/nick/iScore/iScore/graphrank/rank.py", line 104, in get_K_matrix K.update(pickle.load(open(f,'rb'))) _pickle.UnpicklingError: could not find MARK

Additional Context Example of pdb and pssm files attached. 1084_TS029_1o.zip

NicoRenaud commented 2 years ago

Thanks for filling in the issue we will look into it