frag_data.add_view(LanguageDependentValue(id2t("FRAGMENT_COMPOUND_TYPE"), {"en":hit.substructure.compound_type}))
frag_data_atoms = Complex(id2t("ATOMS"))
frag_data.add_view(frag_data_atoms)
for atom in hit.get_significant_atoms():
frag_data_atoms.add_part(Relation(id2t('REL_COMPOSED_FROM'), _atom_to_a_data[atom]))
mol_data_frags.add_part(Relation(id2t('REL_COMPOSED_FROM'), frag_data))
# add relations between rings
for i,ring1 in enumerate(rings):
for ring2 in rings[i+1:]:
common_atoms = set(ring1.get_significant_atoms()) & set(ring2.get_significant_atoms())
if common_atoms:
d1 = _hit_to_data[ring1]
d2 = _hit_to_data[ring2]
count = len(common_atoms)
data_type = DataType("SHARED_ATOMS",
_("%d shared atoms")%count,
_("The ring shares %d atoms with the neighbor ring"%count))
d1.add_neighbor(Relation(data_type, d2))
d2.add_neighbor(Relation(data_type, d1))
# // fragment support
# svg picture support
for (atom,data) in _atom_to_a_data.iteritems():
atom.properties_['svg_id'] = str(data.id())
svg_xml = self._generate_svg(mol)
mol_data.add_view(Value(id2t("MOL_PICTURE"), svg_xml))
# // svg picture support
return mol_data
@classmethod
def process_reaction(self, react):
def add_reaction_components_to_reaction(data_type, comps):
def test_none_type(self):
self.assertEqual('no value', DataType.data_type(None))
def test_array_type(self): self.assertEqual(3, DataType.data_type([1, 2, 3]))
def test_str_type(self):
self.assertEqual(6, DataType.data_type('andela'))
def test_large_integer_type(self):
self.assertEqual('more than 100', DataType.data_type(200))
def test_small_integer_type(self):
self.assertEqual('less than 100', DataType.data_type(3))
def test_small_booleans_type(self): self.assertEqual(True, DataType.data_type(True))
def test_small_array_type(self): self.assertEqual(None, DataType.data_type([1, 2]))