Commit 15b15d1c authored by miaecle's avatar miaecle
Browse files

debugging

parent 7efa6437

deepchem/molnet/load_function/kaggle_datasets.py

+1 −1
Original line number Diff line number Diff line
@@ -122,7 +122,7 @@ def gen_kaggle(KAGGLE_tasks, 
  return (raw_train_dataset, train_dataset, valid_dataset, test_dataset)





def load_kaggle(shard_size, featurizer=None, split=None):

def load_kaggle(shard_size=2000, featurizer=None, split=None):

  """Loads kaggle datasets. Generates if not stored already."""

  KAGGLE_tasks = [

      '3A4', 'CB1', 'DPP4', 'HIVINT', 'HIV_PROT', 'LOGD', 'METAB', 'NK1', 'OX1',

deepchem/molnet/run_benchmark.py

+2 −2
Original line number Diff line number Diff line
@@ -85,7 +85,7 @@ def run_benchmark(datasets, 
      if dataset in ['kaggle']:

        featurizer = None  # kaggle dataset is already featurized

        if isinstance(model,

                      str) and not model in ['tf_regression, rf_regression']:

                      str) and not model in ['tf_regression', 'rf_regression']:

          return

        if split in ['scaffold', 'butina', 'random']:

          return
@@ -100,7 +100,7 @@ def run_benchmark(datasets, 
      elif dataset in ['pdbbind']:

        featurizer = 'grid'  # pdbbind accepts grid featurizer

        if isinstance(model,

                      str) and not model in ['tf_regression, rf_regression']:

                      str) and not model in ['tf_regression', 'rf_regression']:

          return

        if split in ['scaffold', 'butina']:

          return

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