1a7b25c16209916dc248ccc99cd1e2eedf8de103,deepchem/feat/tests/test_molecule_graph.py,TestMoleculeGraph,test_invalid_molecule_graph_data,#TestMoleculeGraph#,31

Before Change

    with pytest.raises(ValueError):
      node_features = np.ones((5, 5))
      invalid_edge_index_shape = np.ones((3, 10))
      targets = np.ones(5)
      mol_graph = MoleculeGraphData(
          node_features=node_features,
          edge_index=invalid_edge_index_shape,

After Change

  def test_invalid_molecule_graph_data(self):
    with pytest.raises(ValueError):
      invalid_node_features_type = list(np.random.random_sample((5, 5)))
      edge_index = np.array([
          [0, 1, 2, 2, 3, 4],
          [1, 2, 0, 3, 4, 0],
      ])
      targets = np.random.random_sample(5)
      mol_graph = MoleculeGraphData(
          node_features=invalid_node_features_type,
          edge_index=edge_index,
          targets=targets,
      )

    with pytest.raises(ValueError):
      node_features = np.random.random_sample((5, 5))
      invalid_edge_index_shape = np.array([
          [0, 1, 2, 2, 3, 4],
          [1, 2, 0, 3, 4, 0],
          [2, 2, 1, 4, 0, 3],
      ])
      targets = np.random.random_sample(5)
      mol_graph = MoleculeGraphData(
          node_features=node_features,
          edge_index=invalid_edge_index_shape,

Instances