Exporting SMILES

[Brady-Anderson]

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.

[araskind]

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. From: Brady-Anderson ***@***.***> Date: Wednesday, May 4, 2022 at 1:25 PM To: araskind/MRC2Toolbox ***@***.***> Cc: Subscribed ***@***.***> Subject: [araskind/MRC2Toolbox] Exporting SMILES (Issue #8) External Email - Use Caution 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. — Reply to this email directly, view it on GitHub<#8>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AB7HZE6AEFWHG7OPYGJOSXDVIKXFBANCNFSM5VCUQNBQ>. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***> ********************************************************** Electronic Mail is not secure, may not be read every day, and should not be used for urgent or sensitive issues