araskind
commented
2 years ago You can’t convert InChi key to anything, only look it up in the database. I have no idea why they require both things. The structural information may come only from SMILES or InChi (NOT InChi key) and InChi key may be used to look up SMILES in PubChem or some other place. I added SMILES to export options and it will show up in the next release together with entropy score.
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InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InChIKey and SMILES, and as of now, I'm not sure of a quick and easy way to convert InChIKey to SMILES externally.
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InChIKEY is already exportable and I'm curious if the SMILES information for a compound could also be queried/exported in the MS/MS results. Retention time prediction software RETIP requires both InChIKey and SMILES, and as of now, I'm not sure of a quick and easy way to convert InChIKey to SMILES externally.