Searching with exactIsotopeMatchingOption gives false hits

User 4140faeba5

12-05-2008 09:42:06

Hi.


Oracle environment:


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





JChem Server environment:


Java VM vendor: Sun Microsystems Inc.


Java VM version: 1.5.0_12-b04


JChem version: 5.0.2.1


JDBC driver version: 10.1.0.5.0








Why does the following return 1 ?





select


jc_compare('C[14CH2]C','CCC','t:e HCountMatching:G doubleBondStereo:M exactIsotopeMatchingOption:e')


from dual





Have I missed some flag ?


Regards,


Mikael

User 4140faeba5

12-05-2008 09:56:04

I tested with the old flag and that works.





select


jc_compare('C[14CH2]C','CCC','t:e HCountMatching:G doubleBondStereo:M exactIsotopeMatching:y')


from dual





this returns 0.





Why does the old deprecated flag work, but not the one I'm supposed to use ?





/Mikael

ChemAxon aa7c50abf8

12-05-2008 21:12:39

Hi Mikael,





This is a bug in JChem Cartrdige. It will be fixed in the next JChem version. Thank you for reporting it.





Peter

ChemAxon aa7c50abf8

25-05-2008 17:30:13

Hi Mikael,





JChem 5.0.4 has been released including the fix for this problem.





Thanks


Peter