def test_glycosidase_endpoints(self):
molblock = """10078714
-OEChem-06121220462D
52 57 0 1 0 0 0 0 0999 V2000
7.1962 -1.7500 0.0000 O 0 0 0
8.0622 -4.2500 0.0000 O 0 0 0
9.7942 -4.2500 0.0000 O 0 0 0
6.3301 -4.2500 0.0000 O 0 0 0
6.3301 -0.2500 0.0000 O 0 0 0
4.5981 -3.2500 0.0000 O 0 0 0
4.5981 -1.2500 0.0000 O 0 0 0
8.0622 -6.2500 0.0000 O 0 0 0
9.7942 -7.2500 0.0000 O 0 0 0
11.5263 -6.2500 0.0000 O 0 0 0
2.8660 4.7500 0.0000 O 0 0 0
3.7320 3.2500 0.0000 O 0 0 0
5.4641 6.2500 0.0000 O 0 0 0
3.7320 7.2500 0.0000 O 0 0 0
5.4641 4.2500 0.0000 O 0 0 0
8.0622 1.7500 0.0000 O 0 0 0
8.0622 -1.2500 0.0000 O 0 0 0
9.8106 -1.2846 0.0000 O 0 0 0
11.5923 1.7742 0.0000 O 0 0 0
7.1962 -2.7500 0.0000 C 0 0 1
6.3301 -3.2500 0.0000 C 0 0 2
5.4641 -2.7500 0.0000 C 0 0 1
5.4641 -1.7500 0.0000 C 0 0 2
8.9282 -5.7500 0.0000 C 0 0 1
8.9282 -4.7500 0.0000 C 0 0 2
9.7942 -6.2500 0.0000 C 0 0 1
10.6603 -5.7500 0.0000 C 0 0 2
6.3301 -1.2500 0.0000 C 0 0 1
8.0622 -3.2500 0.0000 C 0 0 0
10.6603 -4.7500 0.0000 C 0 0 2
4.5981 5.7500 0.0000 C 0 0 2
3.7320 6.2500 0.0000 C 0 0 2
4.5981 4.7500 0.0000 C 0 0 2
2.8660 5.7500 0.0000 C 0 0 2
11.5263 -4.2500 0.0000 C 0 0 0
3.7320 4.2500 0.0000 C 0 0 1
2.0000 6.2500 0.0000 C 0 0 0
7.1962 0.2500 0.0000 C 0 0 0
7.1962 1.2500 0.0000 C 0 0 0
8.0622 -0.2500 0.0000 C 0 0 0
4.5981 2.7500 0.0000 C 0 0 0
6.3301 1.7500 0.0000 C 0 0 0
8.9282 0.2500 0.0000 C 0 0 0
4.5981 1.7500 0.0000 C 0 0 0
5.4641 3.2500 0.0000 C 0 0 0
8.9282 1.2500 0.0000 C 0 0 0
5.4641 1.2500 0.0000 C 0 0 0
6.3301 2.7500 0.0000 C 0 0 0
9.8222 -0.2847 0.0000 C 0 0 0
9.8222 1.7847 0.0000 C 0 0 0
10.7282 0.2292 0.0000 C 0 0 0
10.7282 1.2708 0.0000 C 0 0 0
1 20 1 0
1 28 1 0
25 2 1 0
2 29 1 0
3 25 1 0
3 30 1 0
21 4 1 0
28 5 1 0
5 38 1 0
22 6 1 0
23 7 1 0
24 8 1 0
26 9 1 0
27 10 1 0
11 34 1 0
11 36 1 0
36 12 1 0
12 41 1 0
31 13 1 0
32 14 1 0
33 15 1 0
16 39 1 0
16 46 1 0
17 40 2 0
18 49 1 0
19 52 1 0
20 21 1 0
20 29 1 0
21 22 1 0
22 23 1 0
23 28 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 30 1 0
30 35 1 0
31 32 1 0
31 33 1 0
32 34 1 0
33 36 1 0
34 37 1 0
38 39 2 0
38 40 1 0
39 42 1 0
40 43 1 0
41 44 2 0
41 45 1 0
42 47 2 0
42 48 1 0
43 46 1 0
43 49 2 0
44 47 1 0
45 48 2 0
46 50 2 0
49 51 1 0
50 52 1 0
51 52 2 0
M END
"""
me = magma.MetabolizeEngine()
mol = Chem.MolFromMolBlock(molblock)
metabolites = me.metabolize(mol, 'glycosidase', True)
self.assertEqual(len(metabolites), 3)
def test_metabolize_lumiracoxib_phase1and2(self):
me = magma.MetabolizeEngine()
mol = Chem.MolFromSmiles('Clc1cccc(F)c1Nc2ccc(C)cc2CC(=O)O')
AllChem.Compute2DCoords(mol)
metabolites = me.metabolize(mol, 'phase1', False)
self.assertEqual(len(metabolites), 9)