How to eliminate tautomers from a table

User 4e4b708dbd

21-08-2014 12:34:34

We have a large molecule table where we do not want to have tautomer duplicates. But there are tautomer duplicates there now. As I understand that turning on tautomer duplicate filtering in the table properties will only have an effect on new incoming tautomers. But what is the least painful way to eliminate them in existing data?


Standard InChI Key could be used, but that would eliminate wiggle bond variations that I want to keep.

ChemAxon d4fff15f08

22-08-2014 10:03:33

Hi Imants,


 


Unfortunately your assumption is right: you can set the tautomer duplicate filtering on the table after its population, but it will filter out just the new coming structures and will not touch the database. Probably the poorest but easiest and fastest way to filter out your structures would be to export out your DB to .mrv format (it will keep all the structural information of your structures) and reimport it into a table where the filtering options are set according to your will.


 


Best regards,


Norbert