Can DLKcat parse the smiles including '.' ?

[psp3dcg]

I test the DLKcat with the substrate 'CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]', however, I see the code of line 234 ('if smiles != None and "." not in smiles ') in 'prediction_for_input.py' indicates that DLKcat may not be able to process the smiles containing '.'. How to make DLKcat handle the smiles containing '.'? Thank U~

[le-yuan]

Sorry about this, the DLKcat model currently can not support the prediction of kcat values with the input of substrate SMILES containing "."

[jrcasey]

For some added context, the "." symbol in SMILES represents an R-group, making it a class of compounds rather than a single substrate. It would not make sense to predict a turnover number for a reaction with an unknown reactant, so DLKcat is doing what it should with these entries.