Commit 9f5cd2b6 authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Changes

parent ddfe97f0

deepchem/data/data_loader.py

+2 −2
Original line number Diff line number Diff line
@@ -108,7 +108,7 @@ def _featurize_smiles_df(df, featurizer, field, log_every_n=1000): 
      mol = rdmolops.RenumberAtoms(mol, new_order)

    if ind % log_every_n == 0:

      logger.info("Featurizing sample %d" % ind)

    features.append(featurizer._featurize([mol]))

    features.append(featurizer.featurize([mol]))

  valid_inds = np.array(

      [1 if elt.size > 0 else 0 for elt in features], dtype=bool)

  features = [elt for (is_valid, elt) in zip(valid_inds, features) if is_valid]
@@ -171,7 +171,7 @@ def _featurize_mol_df(df, featurizer, field, log_every_n=1000): 
  for ind, mol in enumerate(sample_elems):

    if ind % log_every_n == 0:

      logger.info("Featurizing sample %d" % ind)

    features.append(featurizer._featurize([mol]))

    features.append(featurizer.featurize([mol]))

  valid_inds = np.array(

      [1 if elt.size > 0 else 0 for elt in features], dtype=bool)

  features = [elt for (is_valid, elt) in zip(valid_inds, features) if is_valid]

deepchem/data/tests/test_csv_loader.py

+1 −1
Original line number Diff line number Diff line
@@ -19,6 +19,6 @@ class TestCSVLoader(TestCase): 
    loader = dc.data.CSVLoader(

        tasks=tasks, smiles_field="smiles", featurizer=featurizer)



    X = loader.featurize(fin.name)

    X = loader.create_dataset(fin.name)

    self.assertEqual(1, len(X))

    os.remove(fin.name)

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