Spectral library and InChIKey

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Spectral library and InChIKey meowcat  2023-10-11 04:23
 

Hi,

currently, when importing spectral libraries as MSP, there is no validation on the InChIKeys for small molecules. I.e. more or less any string passes.

This is fantastic for me because it allows me to bypass the "one spectrum per inchikey and adduct" limitation (by appending an ID to the inchikey). I just hope you never change this; and if you do, make the validation optional?

Thanks
-Michele