Hello,
I have recently read your paper and code in detail, and a question has arisen for me: why is it necessary to standardize SMILES of tautomers?
I noticed that you used RDKit to enumerate all tautomers and then selected the one that the software considers the most stable.
However, to my knowledge, the MS2 of different tautomers can be completely different. Yet, spectraverse standardizes all tautomers, meaning that the same SMILES (but tautomers should be distinguished using SMILES) or inchikey would lead to completely different MS2, without any indication to the user that the differences in MS2 may be due to tautomerism.
Thanks.
Hello,
I have recently read your paper and code in detail, and a question has arisen for me: why is it necessary to standardize SMILES of tautomers?
I noticed that you used RDKit to enumerate all tautomers and then selected the one that the software considers the most stable.
However, to my knowledge, the MS2 of different tautomers can be completely different. Yet, spectraverse standardizes all tautomers, meaning that the same SMILES (but tautomers should be distinguished using SMILES) or inchikey would lead to completely different MS2, without any indication to the user that the differences in MS2 may be due to tautomerism.
Thanks.