def test_get_compound_mol(self): mol = Chem.MolFromSmiles('c1ccccc1') compound = message_helpers.build_compound(smiles='c1ccccc1', name='benzene') identifier = compound.identifiers.add() identifier.type = identifier.RDKIT_BINARY identifier.bytes_value = mol.ToBinary() self.assertEqual( Chem.MolToSmiles(mol), Chem.MolToSmiles(message_helpers.get_compound_mol(compound)))
def _compound_png(compound): mol = message_helpers.get_compound_mol(compound) if mol: return drawing.mol_to_png(mol) return 'no RDKIT_BINARY'