Problem with tdf=y index option for some structures

Hi all!

Here is our problem. We're trying to recreate Jchem index with 'tdf=y'option to enable tautomer search and several structures failed to be indexed. Most of them have the same polymeric part [C-C-O]n - see files Octoxinol.mol and Prothecan.mol and there are two others without this polymeric part - see AlaGluGlnLeuAlaGlnGlnAlaHisSerAsnArgLysLeuMetGluIleIleMetAlaPheHisLeuLeuArgGluValLeuAsp.mol and pL and ce6.mol

 

Oracle environment: 

Oracle Database 11g Enterprise Edition Release 11.2.0.3.0 - 64bit Production

PL/SQL Release 11.2.0.3.0 - Production

CORE 11.2.0.3.0 Production

TNS for Linux: Version 11.2.0.3.0 - Production

NLSRTL Version 11.2.0.3.0 - Production

 

JChem owner: JCHEM_DEVEL

 

JChem Server environment: 

Java VM vendor: Sun Microsystems Inc.

Java version: 1.6.0_30

Java VM version: 20.5-b03

JChem version: 5.8.0

JChem Index version: 5080000

JDBC driver version: 11.1.0.7.0-Production

 

Hi Alena,

The problem occurs when structures with SRU sgroups and hydrogen endgroups are used in a tautomer duplicate filtering table.

We will check the problem.

Bye

Robert

Hi Alena,

 

We have found the source of the problem. Polimers with hydrogen endgroups cannot be inserted to tdf tables. The issue will be fixed in version 5.9, which is released in the comming weeks.

 

Thanks for reporting this bug!

Regards,

Robert

Thanks, Robert!

 

We'll be waiting for new release.

 

alena