Posted: Fri Mar 18, 2016 1:57 pmPost subject: exception generated when predicting pKa with user trained -
Hi, I got this exception when predicting pKa trained with our own data. If I don't use the trained model, the prediction is fine.
"java.lang.ArrayIndexOutOfBoundsException: -1\n at chemaxon.calculations.pka.IntrinsicIonization.setSemiAraInc(IntrinsicIonization.java:9386)\n at chemaxon.calculations.pka.IntrinsicIonization.setHBondTable(IntrinsicIonization.java:5428)\n at chemaxon.calculations.pka.Ionizer.getMicropKa(Ionizer.java:1217)\n at chemaxon.calculations.pka.Ionizer.calcSpeciesRatio(Ionizer.java:3245)\n at chemaxon.calculations.pka.Ionizer.calcSpeciesOrder(Ionizer.java:3417)\n at chemaxon.calculations.pka.Ionizer.calcMsDistribution(Ionizer.java:3651)\n at chemaxon.calculations.pka.Ionizer.calculatepKa(Ionizer.java:3975)\n at chemaxon.calculations.pka.Ionizer.calculatepKa(Ionizer.java:3894)\nat chemaxon.marvin.calculations.pKaPlugin.run(pKaPlugin.java:767)\n
Posted: Fri Mar 18, 2016 2:00 pmPost subject: Re: exception generated when predicting pKa with user trained -
fengjun wrote:
Hi, I got this exception when predicting pKa trained with our own data. If I don't use the trained model, the prediction is fine.
"java.lang.ArrayIndexOutOfBoundsException: -1\n at chemaxon.calculations.pka.IntrinsicIonization.setSemiAraInc(IntrinsicIonization.java:9386)\n at chemaxon.calculations.pka.IntrinsicIonization.setHBondTable(IntrinsicIonization.java:5428)\n at chemaxon.calculations.pka.Ionizer.getMicropKa(Ionizer.java:1217)\n at chemaxon.calculations.pka.Ionizer.calcSpeciesRatio(Ionizer.java:3245)\n at chemaxon.calculations.pka.Ionizer.calcSpeciesOrder(Ionizer.java:3417)\n at chemaxon.calculations.pka.Ionizer.calcMsDistribution(Ionizer.java:3651)\n at chemaxon.calculations.pka.Ionizer.calculatepKa(Ionizer.java:3975)\n at chemaxon.calculations.pka.Ionizer.calculatepKa(Ionizer.java:3894)\nat chemaxon.marvin.calculations.pKaPlugin.run(pKaPlugin.java:767)\n
any idea?
Also, this only happens in API call or use cxcalc command line version. If I just paste the molecule within marvin sketch, and do calculation within it, it works fine.
Daniel ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315
We have managed to reproduce the problem, but we need time to provide fix for that. The problem seems to exist in the newer versions as well. We will fix it ASAP.
We have managed to reproduce the problem, but we need time to provide fix for that. The problem seems to exist in the newer versions as well. We will fix it ASAP.
Daniel
Hi, any update on this? thanks,
Daniel ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315
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