java.lang.ArrayIndexOutOfBoundsException prop training CV

Hi,

I used a small trainingset for solubility with crossvalidation on (error occured after CV step2) , during compound property training (via chemistry new training) got this:

java.lang.ArrayIndexOutOfBoundsException: 3
    at chemaxon.calculations.pka.IntrinsicIonization.getAvarageAromaticRingCharge(IntrinsicIonization.java:606)
    at chemaxon.calculations.pka.AcidicPKa.getAvarageAromaticRingCharge(AcidicPKa.java:2978)
    at chemaxon.calculations.pka.AcidicPKa.getCHAcidicpKa(AcidicPKa.java:666)
    at chemaxon.calculations.pka.AcidicPKa.calculate(AcidicPKa.java:77)
    at chemaxon.calculations.pka.IntrinsicIonization.getApKa(IntrinsicIonization.java:775)
    at chemaxon.calculations.pka.IntrinsicIonization.getAcidicpKa(IntrinsicIonization.java:245)
    at chemaxon.calculations.pka.Ionizer.getMicropKa(Ionizer.java:1169)
    at chemaxon.calculations.pka.Ionizer.calcSpeciesRatio(Ionizer.java:3154)
    at chemaxon.calculations.pka.Ionizer.calcSpeciesOrder(Ionizer.java:3337)
    at chemaxon.calculations.pka.Ionizer.calcMsDistribution(Ionizer.java:3500)
    at chemaxon.calculations.pka.Ionizer.calculatepKa(Ionizer.java:3788)
    at chemaxon.calculations.training.AtomicContributionBasedTrainingModel.isZwitterion(AtomicContributionBasedTrainingModel.java:1985)
    at chemaxon.calculations.training.AtomicContributionBasedTrainingModel.getDescriptorsByAtomId(AtomicContributionBasedTrainingModel.java:148)
    at chemaxon.calculations.training.AtomicContributionBasedTrainingModel.getDescriptors(AtomicContributionBasedTrainingModel.java:82)
    at chemaxon.calculations.training.AtomicContributionBasedTrainingModel.getDescriptors(AtomicContributionBasedTrainingModel.java:63)
    at chemaxon.calculations.training.AtomicContributionBasedTrainingModel.getDescriptors(AtomicContributionBasedTrainingModel.java:26)
    at chemaxon.calculations.training.CrossValidator.add(CrossValidator.java:172)
    at com.im.ijc.training.general.CrossValidationTask.phase1InRequestProcessor(CrossValidationTask.java:119)
    at com.im.commons.progress.BackgroundRunner.processTheTask(BackgroundRunner.java:128)
    at com.im.df.util.UIBackgroundRunnerRW.access$200(UIBackgroundRunnerRW.java:51)
    at com.im.df.util.UIBackgroundRunnerRW$1.run(UIBackgroundRunnerRW.java:114)
    at org.openide.util.RequestProcessor$Task.run(RequestProcessor.java:1418)
    at org.openide.util.RequestProcessor$Processor.run(RequestProcessor.java:1957)

Thrown to indicate that an array has been accessed with an
illegal index. The index is either negative or greater than or
equal to the size of the array.(http://docs.oracle.com/javase/6/docs/api/java/lang/ArrayIndexOutOfBoundsException.html)

Source SDF (public):http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1996&loc=ea_ras

Click: Data Table (Complete)   and download SDF and datatable (use column L Solubility at pH 7.4_Mean_ug/mL as input for solubility)

Cheers

Tobias

HI,

Thank you for this bug report. I was able to reproduce.

The fixed version will be available in the 6.1 release.

Jozsi