SMILES Validation

To perform validation of the SMILES, we'll be passing it through a series of software to determine what fails and what doesn't.

The full performance of the GlobalChem against these different lists can be found below:

Software	SMILES Passed
RDKit	100%
SELFIES	100%
PySMILES	99.8%
Partial SMILES	85.7%
DeepSMILES	99.25%
MolVS	98.50%

Users can also validate their own SMILES across different software:

Imports

from global_chem import GlobalChem
from global_chem_extensions import GlobalChemExtensions

gc = GlobalChem()
cheminformatics = GlobalChemExtensions().cheminformatics()

Validate a list SMILES across different software

Code

gc.build_global_chem_network()
smiles_list = list(gc.get_node_smiles('emerging_perfluoroalkyls').values())

sucesses, failures = cheminformatics.verify_smiles(
    smiles_list,
    rdkit=True, 
    partial_smiles=True,
    return_failures=True,
    pysmiles=True,
    molvs=True
)

total = len(sucesses) + len(failures)
print ("Percantage of Accepted SMILES: %s" % ((len(sucesses) / total) * 100))