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import unittest
from rdkit import Chem
class TestCase(unittest.TestCase):
def testLabelAtomsList(self):
mol = Chem.MolFromSmiles("C[C@H](Cl)CC[C@H](Cl)C")
self.assertIsNotNone(mol)
atom1 = mol.GetAtomWithIdx(1)
atom5 = mol.GetAtomWithIdx(5)
self.assertTrue(atom1.HasProp("_CIPCode"))
self.assertTrue(atom5.HasProp("_CIPCode"))
atom1.ClearProp("_CIPCode")
atom5.ClearProp("_CIPCode")
Chem.rdCIPLabeler.AssignCIPLabels(mol, [1], None)
self.assertEqual(atom1.GetProp("_CIPCode"), "S")
self.assertFalse(atom5.HasProp("_CIPCode"))
def testLabelAtomsSet(self):
mol = Chem.MolFromSmiles("C[C@H](Cl)CC[C@H](Cl)C")
self.assertIsNotNone(mol)
atom1 = mol.GetAtomWithIdx(1)
atom5 = mol.GetAtomWithIdx(5)
self.assertTrue(atom1.HasProp("_CIPCode"))
self.assertTrue(atom5.HasProp("_CIPCode"))
atom1.ClearProp("_CIPCode")
atom5.ClearProp("_CIPCode")
Chem.rdCIPLabeler.AssignCIPLabels(mol, {1}, None)
self.assertEqual(atom1.GetProp("_CIPCode"), "S")
self.assertFalse(atom5.HasProp("_CIPCode"))
def testLabelBondsList(self):
mol = Chem.MolFromSmiles(r"C\C=C\C=C/C")
self.assertIsNotNone(mol)
bond1 = mol.GetBondWithIdx(1)
bond3 = mol.GetBondWithIdx(3)
self.assertEqual(bond1.GetBondType(), Chem.BondType.DOUBLE)
self.assertEqual(bond3.GetBondType(), Chem.BondType.DOUBLE)
self.assertFalse(bond1.HasProp("_CIPCode"))
self.assertFalse(bond3.HasProp("_CIPCode"))
Chem.rdCIPLabeler.AssignCIPLabels(mol, None, [3])
self.assertFalse(bond1.HasProp("_CIPCode"))
self.assertEqual(bond3.GetProp("_CIPCode"), "Z")
if __name__ == '__main__':
unittest.main()
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