Duplicate search with t:d does not find tautomers

User 81a38f9467

08-05-2013 01:57:53

I am using JChem 5.11.5 cartridge.
I have a jchem table for which tautomer searching is enabled.  The table contains these two structures:
{#1}  CS(=O)(=O)N1CCC(=O)CC1 and {#2}  CC1=CC=C2OC(=O)C=C(O)C2=C1. 


When I search for the first compound, the queries
select ... where jc_compare(structure, 'CS(=O)(=O)N1CCC(O)=CC1','t:d') = 1
and
select ... where jc_compare(structure, 'CS(=O)(=O)N1CCC(=O)CC1','t:d') = 1
both return structure #1.


However, when I search for the second compound, the query using the tautomeric structure
select ... where jc_compare(structure,'CC1=CC=C2OC(=O)CC(=O)C2=C1','t:d') = 1
returns nothing.  However, the query
select ... where jc_compare(structure,'CC1=CC=C2OC(=O)C=C(O)C2=C1','t:d') = 1
returns structure #2.


Please fix this bug.


Tim

ChemAxon abe887c64e

08-05-2013 06:21:40

Hi Tim,


Please update your JChem to the latest available version (5.12.4), because it contains more fixes and improvements regarding tautomer search including the specific bug reported in this post.


http://www.chemaxon.com/download/jchem/


In future versions (6.0 to be released next week, and 6.1) there will be additional fine tunings of tautomer search combined with full structure search, and full fragment search.


Best regards,


Krisztina