3b3a06ad8402079c2d18718349d5f0f212ac7b81,deepchem/feat/tests/test_splif_fingerprints.py,TestSplifFingerprints,test_splif_voxels_shape,#TestSplifFingerprints#,24

Before Change

    size = 8
    voxelizer = dc.feat.SplifVoxelizer(
        box_width=box_width, voxel_width=voxel_width, size=size)
    features, failures = voxelizer.featurize([self.ligand_file],
                                             [self.protein_file])
    assert features.shape == (1, voxels_per_edge, voxels_per_edge,
                              voxels_per_edge, size * 3)

After Change

    features = featurizer.featurize(self.complex_files)
    assert features.shape == (1, 3 * size)

  def test_splif_voxels_shape(self):
    box_width = 48
    voxel_width = 2
    voxels_per_edge = int(box_width / voxel_width)
    size = 8
    voxelizer = dc.feat.SplifVoxelizer(
        box_width=box_width, voxel_width=voxel_width, size=size)
    features = voxelizer.featurize(self.complex_files)
    assert features.shape == (1, voxels_per_edge, voxels_per_edge,
                              voxels_per_edge, size * 3)

Instances