def get_inchi_key(self):
'''Returns inchi key'''
structure = parsers.get_inchi_key(self.__chebi_id)
if structure is None:
structure = parsers.get_inchi_key(self.get_parent_id())
if structure is None:
for parent_or_child_id in self.__get_all_ids():
structure = parsers.get_inchi_key(parent_or_child_id)
if structure is not None:
break
return None if structure is None else structure.get_structure()
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))
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(self):
'''COMMENT'''
self.assertIsNone(parsers.get_inchi_key(-1))
def test_get_inchi_key_missing(self):
'''COMMENT'''
self.assertIsNone(parsers.get_inchi_key(1))
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_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_struct(self):
'''COMMENT'''
this_structure = Structure('made_up', Structure.InChIKey, 1)
self.assertNotEquals(this_structure, parsers.get_inchi_key(73938))
def test_get_inchi_key_neg(self):
'''COMMENT'''
self.assertIsNone(parsers.get_inchi_key(-1))
def test_get_inchi_key_missing(self):
'''COMMENT'''
self.assertIsNone(parsers.get_inchi_key(1))