Classyfire information could be pulled from SMILES

[mabelgon88]

Is your feature request related to a problem? Please describe. For most of the compounds found in poison frogs I have felt frustrated because the Classyfire informartion is not available almost never. When I look manually inside classyfire with SMILES (not InChI) I have found the taxonomy related with many of these compounds actually exist, so I suspect that GNPS is taking InChIKey for filling these fields in GNPS, but not SMILES, probably because some of the are not reported on libraries.

Describe the solution you'd like I would like to have the classyfire taxonomy available inside GNPS and I think that if the search is based on SMILES this is going to be possible. I suspect that there are more compounds with SMILES and not InChIKey, so probably this addition would be also useful for many users that analyze not very common compounds. The problem here is that maybe de library does not report the SMILES, so what I did was looking the InChIKey in Pubchem, and then copying the SMILES into Classyfire.

Additional context Here is an example of some indolizidines found in this dataset. https://gnps.ucsd.edu/ProteoSAFe/result.jsp?task=2f4aacd2edf0461aa327aa577c553c5d&view=view_all_annotations_DB&show=true#%7B%22main.Compound_Name_input%22%3A%22indolizidine%22%7D you can see that classyfire taxonomy is not visible, but using the first compound I show you here an example of the taxonomy available in Classyfire: http://classyfire.wishartlab.com/entities/ONNRIWKYSUKBOB-UHFFFAOYSA-N