Duplicate search fails to find mesomeric duplicate

Duplicate searches should find mesomeric duplicates., since such duplicates are merely different representations of a single structure.  

I am using JChem Cartridge 6.2.1 and  the searches

select * from compound where jc_compare(compound.structure, '[Br-].CN1C=C[N+]2=C1CSC2','t:d') = 1;

and

select * from compound  where jc_compare(compound.structure, '[Br-].C[N+]1=C2CSCN2C=C1','t:d') = 1;

should both return the structures 1 & 2 in the example set (attached).   However, each of these searches only finds one of the two compounds. 

Please fix.

 

P.S.  I posted a related bug here:  http://www.chemaxon.com/forum/viewtopic.php?p=57036#57036

Hi Tim,

 

This a problem indeed. Do you have any kind of standardization on your table? The Mesomerize action (http://www.chemaxon.com/jchem/doc/user/standardizer_actions.html#mesomerize ) is designed to do the standardization for the mesomers so you'll be able to find them during duplicate searches (in this case both 1&2). Unfortunately for this you would need to have the fix of the related bug reported also by you (https://www.chemaxon.com/forum/viewtopic.php?p=57036#57036 ).

A workaround would be to ignore the charges with "charge:i" option. This would work for this case, but probably would generate false positive hits, depending on your use cases. Would this work for you?

 

Best regards,

Norbert

Hi Norbert,

> Would this work for you?

No.  

We do t:d searches during registration to avoid the registration of duplicates.  The charge:i option doesn't work with a t:d search, though I realize that 't:f charge:i' would function OK.   I'll wait for a fix rather than change the query to something other than a duplicate search.

 

Tim

Hi Tim,

 

Clear!

The corrected Mesomerize standardization action will be available in the upcoming 6.4 version.

 

Norbert.

Hi Tim,

 

The new version (14.7.7.0) of JChem Base is available for download. It contains the fix for the bug reported by you.

 

Best regards,

Norbert