Commit 72ba3cf2 authored by yurievnamaria's avatar yurievnamaria
Browse files

Added test for classif. GraphConvModel to be able to predict dataset without Y (task)

parent 390377fb
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+18 −0
Original line number Diff line number Diff line
@@ -113,6 +113,24 @@ def test_graph_conv_regression_uncertainty():
  assert mean_std < mean_value


def test_graph_conv_model_no_task():
  tasks, dataset, _, __ = get_dataset('classification', 'GraphConv')
  batch_size = 10
  model = GraphConvModel(
      len(tasks),
      batch_size=batch_size,
      batch_normalize=False,
      mode='classification')
  model.fit(dataset, nb_epoch=20)
  # predict datset with no y (ensured by tasks = [])
  bace_url = "https://deepchemdata.s3-us-west-1.amazonaws.com/datasets/bace.csv"
  dc.utils.data_utils.download_url(url=bace_url)
  loader = dc.data.CSVLoader(
      tasks=[], smiles_field='smi', featurizer=dc.feat.ConvMolFeaturizer())
  td = loader.featurize(dataset_file)
  model.predict(td)


def test_graph_conv_atom_features():
  tasks, dataset, transformers, metric = get_dataset(
      'regression', 'Raw', num_tasks=1)