Unverified Commit 787bffa4 authored by Bharath Ramsundar's avatar Bharath Ramsundar Committed by GitHub
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Merge pull request #1432 from VIGS25/fix-pdbbind-notebook 

#1401: Fix reproducibility issues with pdbbind notebook
parents 14956580 8e644c5d

deepchem/molnet/load_function/pdbbind_datasets.py

+1 −1
Original line number Diff line number Diff line
@@ -244,7 +244,7 @@ def load_pdbbind(featurizer="grid", split="random", subset="core", reload=True): 
  # No transformations of data

  transformers = []

  if split == None:

    return tasks, (dataset, None, None), transformers

    return pdbbind_tasks, (dataset, None, None), transformers



  # TODO(rbharath): This should be modified to contain a cluster split so

  # structures of the same protein aren't in both train/test

examples/notebooks/protein_ligand_complex_notebook.ipynb

+619 −665

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