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)
bins = [(1, 2), (2, 3)]
dicts = rgf.featurize_splif(prot_xyz,
prot_rdk,
lig_xyz,
lig_rdk,
contact_bins=bins,
pairwise_distances=distance,
ecfp_degree=2)
expected_dicts = [
rgf.compute_splif_features_in_range(prot_rdk,
lig_rdk,
distance,
c_bin,
ecfp_degree=2)
for c_bin in bins
]
self.assertIsInstance(dicts, list)
self.assertEqual(dicts, expected_dicts)
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)
bins = [(1, 2), (2, 3)]
dicts = rgf.featurize_splif(
prot_xyz,
prot_rdk,
lig_xyz,
lig_rdk,
contact_bins=bins,
pairwise_distances=distance,
ecfp_degree=2)
expected_dicts = [
rgf.compute_splif_features_in_range(
prot_rdk, lig_rdk, distance, c_bin, ecfp_degree=2) for c_bin in bins
]
self.assertIsInstance(dicts, list)
self.assertEqual(dicts, expected_dicts)