Isotope fails to find parent.

Hi.


SQL> select jchem_core_pkg.getenvironment() from dual;





JCHEM_CORE_PKG.GETENVIRONMENT()


--------------------------------------------------------------------------------


Oracle9i Enterprise Edition Release 9.2.0.6.0 - Production


PL/SQL Release 9.2.0.6.0 - Production


CORE 9.2.0.6.0 Production


TNS for Solaris: Version 9.2.0.6.0 - Production


NLSRTL Version 9.2.0.6.0 - Production


NLSRTL Version 9.2.0.6.0 - Production


JChem version in the database: 3.0.13


JChem version in the Tomcat server: 3.0.13


java.vm.version: 1.4.2_08-b03


java.vm.vendor: Sun Microsystems Inc.


Apache Tomcat/4.1.31





Attached are two molecules. q.txt and nohit.txt





This is my query


select JCHEMTEST.BVTCIMS.compound_id,JCHEMTEST.BVTCIMS.molfile from JCHEMTEST.BVTCIMS where jc_compareb(JCHEMTEST.BVTCIMS.cd_structure,(select molfile from temp_mol where pkey = 126), 't:e HCountMatching:G doubleBondStereo:M')=1 order by JCHEMTEST.BVTCIMS.compound_id





Using nohit as query mol hits itself and the q.txt with exactIsotopeMatching:n set, and hits only itself with exactIsotopeMatching:y.





But using q.txt as query mol it only hits itself regardless or exactIsotopeMatching setting.





How do I get it to hit its parent also (ie the nohit.txt) ?


/Micke

Hi Micke,





This looks like a bug. Our colleague (Szabolcs) possessing the required expertise in this area will be back from holiday next Thursday. He will tell you when a solution will be available.





Peter

Hi Micke,





Actually, it is not a bug, isotopic queries should not match nonisotopic target. The exactIsotopeMatching setting will only affect nonisotopic queries. Please see examples in the JChem Query Guide:





http://www.chemaxon.com/jchem/doc/user/Query.html#iso_charge_rad





Furthermore, currently we do not have a search option to ignore isotopic labels, but we are planning this feature. Is this something you are looking for?





Best regards,


Szabolcs

The feature is included in JChem 3.2 which has just been released.