Search error on R-group search with multiple substituents

User 7a9cb0374c

25-03-2014 00:42:15

Hi Chemaxon,


On JChem 6.2, I am getting the following error:



chemaxon.sss.search.UnsupportedQueryException: Unsupported query for rgroup search.
Caused by: Unsupported query for rgroup search.
Caused by: Attachment point (attInd#2) is inconsistent!



using the attached query structure. Multiple substituents used to work though.


I understand v6.2 introduced some search exceptions for certain R-group searches, but I do not think the query structure attached falls under any of those conditions. I could be mistaken.


Any guidance on this issue would be much appreciated.


Thanks,


Xiao

ChemAxon abe887c64e

25-03-2014 07:50:59

Hi Xiao,


We could reproduce the issue, and start to investigate why the exception comes.


Will be back soon.


Krisztina

ChemAxon abe887c64e

26-03-2014 08:51:31

Hi Xiao,


Thank you for drawing our attention to the problem that R-group structures drawn by MarvinJS don't entirely suit the requirements of R-group search. We will solve this question.


Till then, please use classic Marvin to draw R-group structures (see the attached structure).


Best regards,


Krisztina

User 7a9cb0374c

31-03-2014 17:53:19

Hi Krisztina,



Thanks for the reply and help. I was wondering which release this change might make it into and whether it would be a JChem upgrade or a Marvin4JS upgrade?


Xiao

ChemAxon abe887c64e

01-04-2014 16:36:38

Hi Xiao,


v6.3 of Marvin4JSĀ  - to be released in this month - will include the fix.


Krisztina


Best regards,