def __get_mol_id(self, chebi_id):
'''COMMENT'''
directory = os.path.dirname(os.path.realpath(__file__))
textfile_read = open(directory + '/ChEBI_' + str(chebi_id) + '.mol',
'r')
mol_read = textfile_read.read()
this_structure = Structure(mol_read, Structure.mol, 2)
self.assertEquals(this_structure, parsers.get_mol(chebi_id))
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_inchi_key_neg_type(self):
'''COMMENT'''
this_structure = Structure('VIDUVSPOWYVZIC-IMJSIDKUSA-O',
Structure.mol, 1)
self.assertNotEquals(this_structure, parsers.get_inchi_key(73938))
def test_get_inchi_key_neg_dim(self):
'''COMMENT'''
this_structure = Structure('VIDUVSPOWYVZIC-IMJSIDKUSA-O',
Structure.InChIKey, 123456)
self.assertNotEquals(this_structure, parsers.get_inchi_key(73938))
def test_get_inchi_key_neg_struct(self):
'''COMMENT'''
this_structure = Structure('made_up', Structure.InChIKey, 1)
self.assertNotEquals(this_structure, parsers.get_inchi_key(73938))