3b3a06ad8402079c2d18718349d5f0f212ac7b81,deepchem/feat/tests/test_grid_featurizers.py,,test_cation_pi_voxelizer,#,35

Before Change

  voxel_width = 1.0
  voxelizer = dc.feat.CationPiVoxelizer(
      cutoff=cutoff, box_width=box_width, voxel_width=voxel_width)
  features, failures = voxelizer.featurize([ligand_file], [protein_file])
  // TODO: Add shape test


def test_pi_stack_voxelizer():

After Change

  voxelizer = dc.feat.CationPiVoxelizer(
      cutoff=cutoff, box_width=box_width, voxel_width=voxel_width)
  features = voxelizer.featurize((ligand_file, protein_file))
  assert features.shape == (1, box_width, box_width, box_width, 1)


def test_pi_stack_voxelizer():
  current_dir = os.path.dirname(os.path.realpath(__file__))

Instances