def test1(self):
smiles = "CC(=O)NC1C(O)OC(CO)C(O)C1O"
pdb_1 = self.pdb.filter(ChemicalStructureQuery(smiles))
results_1 = pdb_1.keys().collect()
self.assertTrue('1HYA' in results_1)
self.assertFalse('2ONX' in results_1)
def test5(self):
smiles = "OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2C[S@@]1=O"
queryType = ChemicalStructureQuery.SUPERSTRUCTURE
percentSimilarity = 0
pdb_5 = self.pdb.filter(
ChemicalStructureQuery(smiles, queryType, percentSimilarity))
results_5 = pdb_5.keys().collect()
self.assertFalse('1HYA' in results_5)
self.assertFalse('2ONX' in results_5)
self.assertTrue('1F27' in results_5)
self.assertFalse('2RTL' in results_5)
self.assertTrue('4QMC' in results_5)
def test4(self):
smiles = "OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"
queryType = ChemicalStructureQuery.SIMILAR
percentSimilarity = 70
pdb_4 = self.pdb.filter(
ChemicalStructureQuery(smiles, queryType, percentSimilarity))
results_4 = pdb_4.keys().collect()
self.assertFalse('1HYA' in results_4)
self.assertFalse('2ONX' in results_4)
self.assertTrue('1F27' in results_4)
self.assertTrue('2RTL' in results_4)
self.assertTrue('4QMC' in results_4)
def test3(self):
smiles = "OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12"
queryType = ChemicalStructureQuery.SUBSTRUCTURE
percentSimilarity = 0
pdb_3 = self.pdb.filter(
ChemicalStructureQuery(smiles, queryType, percentSimilarity))
results_3 = pdb_3.keys().collect()
self.assertFalse('1HYA' in results_3)
self.assertFalse('2ONX' in results_3)
self.assertTrue('1F27' in results_3)
self.assertFalse('2RTL' in results_3)
self.assertTrue('4QMC' in results_3)