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)