def test_mol2smarts(caffeine_smarts):
m = Molecule(caffeine_smarts, 'smarts')
m.to_smarts()
assert isinstance(m.rdkit_molecule, Chem.Mol)
assert m.smarts == caffeine_smarts
m.to_smarts(isomericSmiles=False)
assert m.smarts == caffeine_smarts
def test_load_xyzfile(xyz_path):
path = os.path.join(xyz_path, '1_opt.xyz')
m = Molecule(path, 'xyz')
assert m.creator == ('XYZ', path)
assert isinstance(m.pybel_molecule, pybel.Molecule)
assert m.xyz.geometry.shape == (28, 3)
m.to_smiles()
assert m.smiles == 'c1ccc(CC2CCCC2)cc1'
m.to_smarts()
assert m.smarts == '[#6]1-[#6]-[#6]-[#6](-[#6]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1'
m.to_inchi()
assert m.inchi == 'InChI=1S/C12H16/c1-2-6-11(7-3-1)10-12-8-4-5-9-12/h1-3,6-7,12H,4-5,8-10H2'
def test_mol2smarts_defaultargs(caffeine_smarts):
m = Molecule(caffeine_smarts, 'smarts')
m.to_smarts()
m.to_smarts(**m._default_rdkit_smarts_args)
# all the args & isomericSmiles=False
args = m._default_rdkit_smarts_args
args['isomericSmiles'] = False
m.to_smarts(**args)
assert m.smarts_args['isomericSmiles'] is False