Standardization of Guanidines

Hi,





I think the 2 gunidines below are tautomers of each other.


So I assumed, I would get the same unique molecule as output.





However, I get 2 different ones using JChem 5.0.2.1





select jc_Standardize('CCN=C(N)N','sep=! config:tautomerize!outFormat:cxsmiles')


from dual





select jc_Standardize('CCNC(N)=N','sep=! config:tautomerize!outFormat:cxsmiles')


from dual





Thanks


Catherine

Hi,





Yes, you are right, this is a bug. It will be fixed in JChem 5.0.7 / JChem 5.1.





Regards,


Zsolt

Thanks


When is JChem 5.1 likley to come out?


Catherine

It will come out in a week.


Zsolt

Hi





I have downloaded version 5.0.07 and tried testing the above problem with it before upgrading the server.


However, the issue is still present and both compounds are not standardized to the same molecule when using the Tautomerise option.





Could you suggest any other way to find out tautomers and prevent users from adding the same compound twice?





Thanks


Catherine

creisser wrote:

I have downloaded version 5.0.07 and tried testing the above problem with it before upgrading the server. However, the issue is still present and both compounds are not standardized to the same molecule when using the Tautomerise option.

This bug was fixed only in JChem 5.1. Sorry for the mistake, I misunderstood the developer who is working on tautomer generation.





My colleague will answer your other question soon.





Zsolt

Hi Catherine,

creisser wrote:

Could you suggest any other way to find out tautomers and prevent users from adding the same compound twice?

From JChem 5.1, there will be a new JChem index option for efficient tautomer duplicate control. Until then you may try perfect search with tautomer option, however it may be very slow depending on the tautomer numbers.





Best regards,


Szabolcs