def test_cloning(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound = Compound(csmile)
cloned_compound = compound.clone()
different_python_object = (id(compound) != id(cloned_compound))
identical_chemical_object = (compound.eq_full_inchi_key(cloned_compound))
assert (different_python_object and identical_chemical_object)
def test_unstandardised_pickle(self):
csmile = "C(=O)CC"
compound = Compound(csmile)
compound.save("test", folder_address = "tests/generated_jsons/pickles")
loaded = unpickle("test", folder_address = "tests/generated_jsons/pickles")
assert compound.eq_full_inchi_key(loaded)
def test_simple_pickle(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound = Compound(csmile)
compound.save("test", folder_address = "tests/generated_jsons/pickles")
loaded = unpickle("test", folder_address = "tests/generated_jsons/pickles")
assert compound.eq_full_inchi_key(loaded)
def test_rdmol_import(self):
ethylene_glycol = Compound(InChI = "InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2")
mol_file = Chem.inchi.MolFromInchi("InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2", sanitize=False)
mol_file = standardize_chemical(mol_file)
ethylene_glycol_bis = Compound(rdkit_obj = mol_file)
assert(ethylene_glycol.eq_full_inchi_key(ethylene_glycol_bis))
def test_equality_full_layer(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound = Compound(csmile)
compound_bis = Compound(csmile)
assert compound.eq_full_inchi_key(compound_bis)
def test_set_up_as_smiles(self):
csmile = "[H][C](=[O])[C]([H])([H])[C]([H])([H])[H]"
compound = Compound(csmile)
state = ChemicalCompoundState(csmile)
assert compound.eq_full_inchi_key(state.compound_list[0])
