1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
|
import unittest
from rdkit import Chem
from rdkit.Chem import rdDeprotect as rd
class TestCase(unittest.TestCase):
def testDeprotect(self):
smiles = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"
m = Chem.MolFromSmiles(smiles)
m2 = rd.Deprotect(m)
self.assertEqual(Chem.MolToSmiles(m2), Chem.CanonSmiles("NCc1ccccc1N"))
self.assertEqual(list(m2.GetPropsAsDict()["DEPROTECTIONS"]), ["Boc", "Boc"])
self.assertEqual(m2.GetPropsAsDict()["DEPROTECTION_COUNT"], 2)
def testDeprotectInPlace(self):
smiles = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"
m = Chem.MolFromSmiles(smiles)
self.assertTrue(rd.DeprotectInPlace(m))
self.assertEqual(Chem.MolToSmiles(m), Chem.CanonSmiles("NCc1ccccc1N"))
self.assertEqual(list(m.GetPropsAsDict()["DEPROTECTIONS"]), ["Boc", "Boc"])
self.assertEqual(m.GetPropsAsDict()["DEPROTECTION_COUNT"], 2)
def testDeprotectVector(self):
reaction_class = "amine"
reaction_smarts = "[C;R0][C;R0]([C;R0])([O;R0][C;R0](=[O;R0])[NX3;H0,H1:1])C>>[N:1]"
abbreviation = "Boc"
full_name = "tert-butyloxycarbonyl"
data = rd.DeprotectData(reaction_class, reaction_smarts, abbreviation, full_name)
smiles = "N(C(=O)OC(C)(C)C)Cc1ccccc1NC(=O)OC(C)(C)C"
m = Chem.MolFromSmiles(smiles)
m2 = rd.Deprotect(m, [])
self.assertEqual(Chem.MolToSmiles(m), Chem.MolToSmiles(m2))
self.assertEqual(m2.GetPropsAsDict()["DEPROTECTION_COUNT"], 0)
m2 = rd.Deprotect(m, [data])
self.assertEqual(Chem.MolToSmiles(m2), Chem.CanonSmiles("NCc1ccccc1N"))
self.assertEqual(list(m2.GetPropsAsDict()["DEPROTECTIONS"]), ["Boc", "Boc"])
self.assertEqual(m2.GetPropsAsDict()["DEPROTECTION_COUNT"], 2)
def test_examples(self):
count = 0
for data in rd.GetDeprotections():
if data.example:
start, end = data.example.split(">>")
m = Chem.MolFromSmiles(start)
m2 = rd.Deprotect(m, [data])
print("Testing", data.full_name)
self.assertEqual(Chem.MolToSmiles(m2), Chem.CanonSmiles(end))
count += 1
assert count
def test_examples_inplace(self):
count = 0
for data in rd.GetDeprotections():
if data.example:
start, end = data.example.split(">>")
m = Chem.MolFromSmiles(start)
rd.DeprotectInPlace(m, [data])
print("Testing", data.full_name)
self.assertEqual(Chem.MolToSmiles(m), Chem.CanonSmiles(end))
count += 1
assert count
if __name__ == "__main__":
unittest.main()
|
