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import unittest
from rdkit import Chem, RDConfig
from rdkit.Chem import rdMolInterchange
class TestCase(unittest.TestCase):
def setUp(self):
pass
def test1(self):
smis = ('c1ccccc1', 'C[C@H](F)Cl')
for smi in smis:
m = Chem.MolFromSmiles(smi)
csmi = Chem.MolToSmiles(m)
json = rdMolInterchange.MolToJSON(m)
nms = rdMolInterchange.JSONToMols(json)
self.assertEqual(len(nms), 1)
smi2 = Chem.MolToSmiles(nms[0])
self.assertEqual(csmi, smi2)
ms = [Chem.MolFromSmiles(smi) for smi in smis]
json = rdMolInterchange.MolsToJSON(ms)
nms = rdMolInterchange.JSONToMols(json)
self.assertEqual(len(ms), len(nms))
self.assertEqual([Chem.MolToSmiles(x) for x in ms], [Chem.MolToSmiles(x) for x in nms])
def test2(self):
smis = ("C[C@H](O)C[C@@H](C)F |o1:1,4|", "C[C@H](O)CC[C@@H](C)F |&1:1,5|")
ms = [Chem.MolFromSmiles(x) for x in smis]
json = rdMolInterchange.MolToJSON(ms[0])
self.assertIn('stereoGroups', json)
self.assertIn('"or"', json)
self.assertIn('[1,4]', json)
json = rdMolInterchange.MolToJSON(ms[1])
self.assertIn('stereoGroups', json)
self.assertIn('"and"', json)
self.assertIn('[1,5]', json)
json = rdMolInterchange.MolsToJSON(ms)
self.assertIn('stereoGroups', json)
self.assertIn('"or"', json)
self.assertIn('[1,4]', json)
self.assertIn('"and"', json)
self.assertIn('[1,5]', json)
ps = rdMolInterchange.JSONWriteParameters()
ps.useRDKitExtensions = False
json = rdMolInterchange.MolToJSON(ms[1], ps)
self.assertNotIn('stereoGroups', json)
json = rdMolInterchange.MolsToJSON(ms, ps)
self.assertNotIn('stereoGroups', json)
if __name__ == '__main__':
unittest.main()
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