🐛 fix bug

        self.assertIsInstance(mol_rdk, Mol)

        self.assertEqual(mol_xyz.shape, (num_atoms, 3))

  def test_generate_random_unit_vector(self):

    for _ in range(100):

      u = rgf.generate_random__unit_vector()

      # 3D vector with unit length

      self.assertEqual(u.shape, (3,))

      self.assertAlmostEqual(np.linalg.norm(u), 1.0)

  def test_generate_random_rotation_matrix(self):

    # very basic test, we check if rotations actually work in test_rotate_molecules

    for _ in range(100):

    distance = rgf.compute_pairwise_distances(coords1, coords2)

    self.assertTrue((distance == [[1, 2, 3], [0, 1, 2]]).all())

  def test_unit_vector(self):

    for _ in range(10):

      vector = np.random.rand(3)

      norm_vector = rgf.unit_vector(vector)

      self.assertAlmostEqual(np.linalg.norm(norm_vector), 1.0)

  def test_angle_between(self):

    for _ in range(10):

      v1 = np.random.rand(3,)

      for box_width in (10, 20, 40):

        for voxel_width in (0.5, 1, 2):

          voxel = rgf.convert_atom_to_voxel(xyz, idx, box_width, voxel_width)

          self.assertIsInstance(voxel, list)

          self.assertEqual(len(voxel), 1)

          self.assertIsInstance(voxel[0], np.ndarray)

          self.assertEqual(voxel[0].shape, (3,))

          self.assertIs(voxel[0].dtype, np.dtype('int'))

          self.assertIsInstance(voxel, np.ndarray)

          self.assertEqual(voxel.shape, (3,))

          self.assertIs(voxel.dtype, np.dtype('int'))

          # indices are positive

          self.assertTrue((voxel[0] >= 0).all())

          self.assertTrue((voxel >= 0).all())

          # coordinates were properly translated and scaled

          self.assertTrue(

              (voxel[0] < (box_width + coords_range) / 2.0 / voxel_width).all())

              (voxel < (box_width + coords_range) / 2.0 / voxel_width).all())

          self.assertTrue(

              np.allclose(voxel[0],

              np.allclose(voxel,

                          np.floor((xyz[idx] + box_width / 2.0) / voxel_width)))

    # for coordinates outside of the box function should properly transform them

      # but it is not implemented in 2.7 and buggy in 3.5 (issue 29620)

      voxel = rgf.convert_atom_to_voxel(*args)

      self.assertTrue(

          np.allclose(voxel[0], np.floor((args[0] + args[2] / 2.0) / args[3])))

          np.allclose(voxel, np.floor((args[0] + args[2] / 2.0) / args[3])))

  def test_convert_atom_pair_to_voxel(self):

    # 20 points with coords between -5 and 5, centered at 0

  def test_featurize_binding_pocket_ecfp(self):

    prot_xyz, prot_rdk = rgf.load_molecule(self.protein_file)

    lig_xyz, lig_rdk = rgf.load_molecule(self.ligand_file)

    distance = rgf.compute_pairwise_distances(

        protein_xyz=prot_xyz, ligand_xyz=lig_xyz)

    distance = rgf.compute_pairwise_distances(prot_xyz, lig_xyz)

    # check if results are the same if we provide precomputed distances

    prot_dict, lig_dict = rgf.featurize_binding_pocket_ecfp(

    lig_xyz, lig_rdk = rgf.load_molecule(self.ligand_file)

    prot_num_atoms = prot_rdk.GetNumAtoms()

    lig_num_atoms = lig_rdk.GetNumAtoms()

    distance = rgf.compute_pairwise_distances(

        protein_xyz=prot_xyz, ligand_xyz=lig_xyz)

    distance = rgf.compute_pairwise_distances(prot_xyz, lig_xyz)

    for bins in ((0, 2), (2, 3)):

      splif_dict = rgf.compute_splif_features_in_range(

  def test_featurize_splif(self):

    prot_xyz, prot_rdk = rgf.load_molecule(self.protein_file)

    lig_xyz, lig_rdk = rgf.load_molecule(self.ligand_file)

    distance = rgf.compute_pairwise_distances(

        protein_xyz=prot_xyz, ligand_xyz=lig_xyz)

    distance = rgf.compute_pairwise_distances(prot_xyz, lig_xyz)

    bins = [(1, 2), (2, 3)]