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Re: Substructure issue - bicyclic heterocycles [message #1778 is a reply to message #1777] Sat, 26 November 2022 15:43 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 661
Registered: June 2014
Senior Member
Hi Angus,

in principle both ways to kekulize delocalized rings should be compatible and both version should behave the same for all purposes, e.g. substructure search, in DataWarrior. From your description I cannot really build a test scenario, but I assume that the problem disappeared in the current dev version. At some time in summer I added some new substructure features, which caused a problem when generating FragFP fingerprints and with the substructure search itself. To my knowledge the bug is fixed. I suggest to download the newest dev version and to recreate the FragFp of files that are problematic (Data->Delete Column...->FragFp and then Chemistry->From Chemical Structure->Calculate Descriptor->FragFp). If you then still have any issue, please construct a small DataWarrior file with at least one structure in the table and a not working substructure in a filter. But probably that is not necessary anymore...
Thomas

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