Cartridge does not hit a duplicate.

Hi.


JCHEM_CORE_PKG.GETENVIRONMENT()


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


Oracle Database 10g Enterprise Edition Release 10.1.0.5.0 - 64bi


PL/SQL Release 10.1.0.5.0 - Production


CORE 10.1.0.5.0 Production


TNS for Linux: Version 10.1.0.5.0 - Production


NLSRTL Version 10.1.0.5.0 - Production


NLSRTL Version 10.1.0.5.0 - Production


JChem version in the database: 3.1.5


JChem version in the Tomcat server: 3.1.5


java.vm.version: 1.5.0_06-b05


java.vm.vendor: Sun Microsystems Inc.


Apache Tomcat/5.5.15





JCHEM_CORE_PKG.GETENVIRONMENT()


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


Major JDBC version in Tomcat: 10


Minor JDBC version in Tomcat: 2





Hi.


I have two molecules (a and b) (attached)


When I query the database with b it does not hit a.


What am I missing with my flags ?


Here is my query


select COMPOUND_ID from bcpvs_test.JCSEPMOL_MOLTABLE where jc_compareb(cd_structure,(select bmolfile from hive.tempmolfile where pkey=58661494), 't:e HCountMatching:G doubleBondStereo:M stereoSearch:n')=1








If I remove the two double-bonded O and the S it works.


Regards,


Mikael

Hi Mikael,





There are two different molecules, and they should not match.





I suggest displaying them beside each other in Marvin, and rotating one of them, so you can observe the difference easier.





(The sulfur with the oxygen atoms attached is connected to a different point of the ring system.)





Best regards,





Szilard

Sorry, I've got a terrible cold.

It's OK.





Get better soon !





Szilard