Isotope fails to find parent.

User 4140faeba5

21-07-2005 07:15:42

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

ChemAxon aa7c50abf8

21-07-2005 09:14:24

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

ChemAxon a3d59b832c

28-07-2005 12:26:45

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

ChemAxon aa7c50abf8

24-10-2006 15:32:09

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