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Unpickling error when loading JNK3. #306

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miguelgondu opened this issue Aug 20, 2024 · 0 comments
Open

Unpickling error when loading JNK3. #306

miguelgondu opened this issue Aug 20, 2024 · 0 comments

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@miguelgondu
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Describe the bug
On a fresh install of PyTDC (in version PyTDC==1.0.6 with scikit-learn==1.2.2) I get an UnpicklingError for the oracle JNK3.

When running

import tdc
oracle = tdc.Oracle(name = 'JNK3')
oracle(['CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3)c2C(N)=O)C1'])

I get the following traceback:

Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/Users/sjt972/anaconda3/envs/tdc-debug/lib/python3.10/site-packages/tdc/oracles.py", line 67, in __init__
    self.assign_evaluator()
  File "/Users/sjt972/anaconda3/envs/tdc-debug/lib/python3.10/site-packages/tdc/oracles.py", line 109, in assign_evaluator
    oracle_object = jnk3()
  File "/Users/sjt972/anaconda3/envs/tdc-debug/lib/python3.10/site-packages/tdc/chem_utils/oracle/oracle.py", line 706, in __init__
    self.jnk3_model = load_pickled_model(jnk3_model_path)
  File "/Users/sjt972/anaconda3/envs/tdc-debug/lib/python3.10/site-packages/tdc/chem_utils/oracle/oracle.py", line 456, in load_pickled_model
    model = pickle.load(f)
_pickle.UnpicklingError: invalid load key, '<'.

Expected behavior
The oracle should run and return 0.01

Environment:

  • OS: MacOS 14.6.1
  • Python version: 3.10
  • TDC version: 1.0.6
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