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averagemicrospeciescharge error
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Joined: 20 Jul 2012
Posts: 9

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Link to postPosted: Sat Nov 10, 2012 3:49 pmPost subject: averagemicrospeciescharge error Reply with quote

./marvinbeans/bin/cxcalc 'CC(=O)NC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1CC1=C2C=CC(O)=C1' averagemicrospeciescharge


CC(=O)NC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1CC1=C2C=CC(O)=C1        1

"java.lang.ArrayIndexOutOfBoundsException: 0
  at chemaxon.calculations.pka.AcidicPKa.getIonizedSideInc(
  at chemaxon.calculations.pka.AcidicPKa.getOHAcidicpKa(
    at chemaxon.calculations.pka.AcidicPKa.getAlcoholicAcidicpKa(
        at chemaxon.calculations.pka.AcidicPKa.calculate(
   at chemaxon.calculations.pka.IntrinsicIonization.getApKa(
 at chemaxon.calculations.pka.IntrinsicIonization.getAcidicpKa(
   at chemaxon.calculations.pka.PKaLargeModel.getProteinMicropka(
 at chemaxon.calculations.pka.PKaLargeModel.calcProteinMicropKa(
        at chemaxon.calculations.pka.PKaLargeModel.calcMicropKa(
       at chemaxon.calculations.pka.PKaLargeModel.reCalcAtomSet(
       at chemaxon.calculations.pka.PKaLargeModel.calcProteinIonization(
      at chemaxon.calculations.pka.PKaLargeModel.calcMacropKa(
       at chemaxon.calculations.pka.PKaLargeModel.calcChargepHDist(
  at chemaxon.calculations.pka.PKaLargeModel.calcIsoelectricPoint(
   at chemaxon.util.concurrent.processors.InputOrderedWorkUnitProcessor.process(
   at chemaxon.util.concurrent.processors.InputOrderedWorkUnitProcessor.processInput(
       at chemaxon.util.concurrent.processors.WorkUnitWorker.work0(
    at chemaxon.util.concurrent.worker.Worker$
       at java.util.concurrent.FutureTask$Sync.innerRun(
 at java.util.concurrent.Executors$
     at java.util.concurrent.FutureTask$Sync.innerRun(
   at java.util.concurrent.ThreadPoolExecutor.runWorker(
     at java.util.concurrent.ThreadPoolExecutor$
id      Charge
1       averagemicrospeciescharge:FAILED


some SMILES that also fail:





cxcalc version: 5.11.3

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Joined: 25 May 2004
Posts: 568

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Link to postPosted: Mon Nov 12, 2012 11:05 amPost subject: Reply with quote


Thank you for reporting this bug. The fix  will be available in the 5.11.4 release asap.


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