Standardizer and Tautomers

Hi,





I am trying to use the Tautomerise option from Standardizer.





I have tried using the Standardizer application 3.2.3.0 and submitted a simple list of smiles





CC(O)=C


CC(C)=O


O=C1C=CCC=C1


OC1=CC=CC=C1


Oc1ccccc1





The output is





CC(O)=C


CC(C)=O


O=C1C=CCC=C1


Oc1ccccc1


Oc1ccccc1





I expected it to recognise that the enol on the first row is identical to the ketone on the second row, as marvin does generate the tautomers for the ketone fine.


In the same way, I thought I would get the same output for O=C1C=CCC=C1, OC1=CC=CC=C1, and Oc1ccccc1.





I have tried the SQL command as well and in each case, I get the same moclule I started with. (Jchem 3.2 is installed on the server)





select jc_standardize('CC(O)=C', 'config:<StandardizerConfiguration Version ="0.1"><Actions><Tautomerize ID="tautomer"/></Actions></StandardizerConfiguration>') from dual





Do we require the "Tautomer" plugin to generate the same output molcule when you start from the ketone or enol?


If this is the expected behavior, can you explain why?





Thanks


Catherine

Hi,





The output should be what you expect. There is a bug in the "Tautomerize" action of Standardizer.





It will be fixed in the upcoming JChem 3.2.4 release (coming out today).





Best regards,


Zsolt

Excellent!


Thanks


Catherine