Java problem when querying an Instant JChem database

Hello





The versions used are :


Instant JChem Version: 2.2.1 (build: 080214) JChem Version: 3.2.12 Marvin Version: 4.1.14 (build date: 2007-12-11) Java: 1.6.0_02; Java HotSpot(TM) Client VM 1.6.0_02-b05.





When I query an Instant JChemreaction database (6743 reactions), I do no retrieve any answer if I specify that a bond has the status "make/break". Then the java machine cannot be stopped and its used memory grows up to 150 Mo. This process must be killed within the Task Manager.


If I don't specify any status for a given bond, the queries proceed well.





Thank for your help

I tried this with a simple example and it worked without problems.


Are you able to provide more information (e.g the data file and the query)?





Tim

That's probably the data file that causes some crashes when I query by substructure with a cyclohexane having a "make/break" bond.


I tested another rd file and the above query run well.


I attached to you the problematic rd file and I would be pleased if you could detect any fault.





Thank for your help


Gilles

hello Tim,





I worked again with the initial reaction data file (6743 reactions) and I noticed that I could query the InstantJchem database with a query containing a six-membered ring, a nitrogen atom and a "make:break" bond.


On the opposite, the java machine crashes when I query a six-membered ring, all carbon atoms and a "make:break" bond.





Where is the bug ?


Thank you for your help

Hi,





Thank you for the test data. We could reproduce the problem, and will investigate it.





Szabolcs

Hi,





We improved the performance, the search is executed, but we have yet to


speed up some slow calculations.


The improvements are available in version 5.0.3.





Robert

Thank you for tour help.





I use now the new version 2.3 of InstantJChem and I've got no more problems when querying a substructure search including bond attributes such as Make/Break.