FelixBaensch / MORTAR

MOlecule fRagmenTAtion fRamework
MIT License
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Unify aglycones #94

Open JonasSchaub opened 5 months ago

JonasSchaub commented 5 months ago

For a deglycosylation step prior to other analyses, it would be desireable to unify the same aglycone appearing multiple times (potentially also as sugar-less input molecule) to only one structure, i.e. set their frequencies to 1 after fragmentation. Maybe this could be realised in the fragmentation routine via a fragmenter setting the routine accesses.