Standardization of Guanidines

User 7b0ee04e66

04-07-2008 08:40:07

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

ChemAxon e08c317633

04-07-2008 19:18:07

Hi,





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





Regards,


Zsolt

User 7b0ee04e66

07-07-2008 06:40:59

Thanks


When is JChem 5.1 likley to come out?


Catherine

ChemAxon e08c317633

07-07-2008 14:08:12

It will come out in a week.


Zsolt

User 7b0ee04e66

31-07-2008 10:19:35

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

ChemAxon e08c317633

04-08-2008 12:56:02

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

ChemAxon a3d59b832c

04-08-2008 12:57:28

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