def test_charge(): """NeutralValidation should identify net overall charge.""" assert validate_smiles('O=C([O-])c1ccccc1') == [ 'INFO: [NeutralValidation] Not an overall neutral system (-1)' ] assert validate_smiles('CN=[NH+]CN=N') == [ 'INFO: [NeutralValidation] Not an overall neutral system (+1)' ]
def test_isotope(): """IsotopeValidation should identify atoms with isotope labels.""" assert validate_smiles('[13CH4]') == [ 'INFO: [IsotopeValidation] Molecule contains isotope 13C' ] assert validate_smiles('[2H]C(Cl)(Cl)Cl') == [ 'INFO: [IsotopeValidation] Molecule contains isotope 2H' ] assert validate_smiles('[2H]OC([2H])([2H])[2H]') == [ 'INFO: [IsotopeValidation] Molecule contains isotope 2H' ]
def test_isotope(): """IsotopeValidation should identify atoms with isotope labels.""" assert validate_smiles('[13CH4]') == ['INFO: [IsotopeValidation] Molecule contains isotope 13C'] assert validate_smiles('[2H]C(Cl)(Cl)Cl') == ['INFO: [IsotopeValidation] Molecule contains isotope 2H'] assert validate_smiles('[2H]OC([2H])([2H])[2H]') == ['INFO: [IsotopeValidation] Molecule contains isotope 2H']
def test_charge(): """NeutralValidation should identify net overall charge.""" assert validate_smiles('O=C([O-])c1ccccc1') == ['INFO: [NeutralValidation] Not an overall neutral system (-1)'] assert validate_smiles('CN=[NH+]CN=N') == ['INFO: [NeutralValidation] Not an overall neutral system (+1)']
def test_fragment2(): """FragmentValidation should identify 1,2-dimethoxyethane.""" assert validate_smiles('COCCOC.CCCBr') == ['INFO: [FragmentValidation] 1,2-dimethoxyethane is present']
def test_fragment(): """FragmentValidation should identify 1,2-dichloroethane.""" assert validate_smiles('ClCCCl.c1ccccc1O') == ['INFO: [FragmentValidation] 1,2-dichloroethane is present']
def test_no_atoms(): """An empty SMILES produces a mol with not atoms.""" assert validate_smiles('') == [u'ERROR: [NoAtomValidation] No atoms are present']
def test_none(): """IsNoneValidation should log due to SMILES parse error.""" assert validate_smiles('3478q439g98h') == ['ERROR: [IsNoneValidation] Molecule is None']