def testUSRCAT(self):
mol = Chem.MolFromSmiles("CC")
AllChem.Compute2DCoords(mol)
self.assertRaises(ValueError, lambda: rdMD.GetUSRCAT(mol))
mol = Chem.MolFromSmiles("C1CCCCC1")
mol = Chem.AddHs(mol)
self.assertRaises(ValueError, lambda: rdMD.GetUSRCAT(mol))
AllChem.Compute2DCoords(mol)
usr = rdMD.GetUSRCAT(mol)
self.assertEqual(len(usr), 60)
self.assertRaises(ValueError, lambda: rdMD.GetUSRCAT(mol, atomSelections=[]))
atoms = [[1, 2, 3, 4, 5, 6], []]
usr2 = rdMD.GetUSRCAT(mol, atomSelections=atoms)
self.assertEqual(len(usr2), 36)
atoms = [[1, 2, 3, 4, 5, 6], [], [], []]
usr2 = rdMD.GetUSRCAT(mol, atomSelections=atoms)
self.assertEqual(len(usr2), 60)
self.assertEqual(rdMD.GetUSRScore(usr, usr2, weights=[1.0, 1.0, 1.0, 1.0, 1.0]), 1.0)
def calc_usrcat(mol: MyMol, path):
path_ = np.array(path) + 1
results = rdMolDescriptors.GetUSRCAT(mol.mol,
atomSelections=[path_.tolist()])
keys = ['usrcat_{}'.format(n) for n in range(len(results))]
return dict(zip(keys, results))
