def get_smiles(self):
'''Returns smiles'''
structure = parsers.get_smiles(self.__chebi_id)
if structure is None:
structure = parsers.get_smiles(self.get_parent_id())
if structure is None:
for parent_or_child_id in self.__get_all_ids():
structure = parsers.get_smiles(parent_or_child_id)
if structure is not None:
break
return None if structure is None else structure.get_structure()
def test_get_smiles(self):
'''COMMENT'''
this_structure = Structure(
'NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O',
Structure.SMILES, 1)
self.assertEquals(this_structure, parsers.get_smiles(73938))
def test_get_smiles_neg(self):
'''COMMENT'''
self.assertIsNone(parsers.get_smiles(-1))
def test_get_smiles_missing(self):
'''COMMENT'''
self.assertIsNone(parsers.get_smiles(1))
def test_get_smiles(self):
'''COMMENT'''
this_structure = Structure(
'NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O', Structure.SMILES,
1)
self.assertEquals(this_structure, parsers.get_smiles(73938))
def test_get_smiles_neg(self):
'''COMMENT'''
self.assertIsNone(parsers.get_smiles(-1))
def test_get_smiles_missing(self):
'''COMMENT'''
self.assertIsNone(parsers.get_smiles(1))