Little bug with evaluator and a SD file

Hi,





By using 'evaluator' on files SD of several thousands of molecules, we found a small bug. When it treats a molecule having a special cycle (attached files), it does not stop and does not pass to the following molecule.


Consequently, I just write this message to inform your team about this.





Best regards





Biolbo





PS : Except this, ChemAxon tools are very good products, so continue ...

Could you write me the exact 'evaluate' script with the chemterms expression you are using?





E.g.

Code:

evaluate -e "fusedRingCount()" two_errors.sdf 3 3

is working.

Hi,





Afflicted, I had forgotten to specify the context of use.


I tried to filter compounds.


So, I join you files that I used.





evaluate -c evaluator.xml -f chemfilter.conf -x sdf -o output.sdf test.sdf





Thanks in advance





Best regards





Biolbo





PS: The bug is after the compounds named MyIBS26-03. Before this evaluator succeeded.

What is the JChem version that you are using?


I tried to reproduce the problem with both our current CVS version and the latest JChem 3.1.5 release but I couldn't.





Remark: you only need to write your new mol / function definitions in your custom evaluator.xml - the definitions in built in evalutor.xml are added automatically to your custom definitions.

Hi,





My version was this one of 3.1.4. So I change it with the latest version 3.1.5, and I always have a problem but, now this is with the molecule after MyIBS26-10 (the file is just after).





The file name test2.sdf is a smaller file than test.sdf with only 700 compounds,


the treatment "goes round in circles (bugs)" after the molecule 202 (MyIBS26-10). I send this 203rd compounds in the file named error.sdf.





Thanks





Best regards





Biolbo





PS: I will try to install this latest version on an other computer with Windows, and so I will see if this problem only comes from my computer and if there is any concurrence with older versions.

Hi,





After having installed the new version on another computer, the problem disappeared. Thus, I must have had a problem between my versions of JChem which I had on my principal computer.





Sorry and thank you very much for your assistance.





Biolbo





PS: So Evaluate does not have any bug.

I have also made some experiments with JChem 3.1.4 and test2.sdf and instead of the infinite loop I got an exception at molecule 257, but the problem is not reproduced with 257.sdf alone. There were no problems with JChem 3.1.5 and the current CVS version. So it seems to me too that this is OK now.

biolbo wrote:

PS: So Evaluate does not have any bug.

Never say that :-).