minor pKaPlugin bug

Latest version, 10/20 3.2 jchem.tgz download.





Found a few molecules giving the same problem, including:


CC1(NP2C(N[Se])CCC2)C(C)CCCC1 N,N'-dimethylcyclohexyl-1,2-diazaselenophospholidine








cxcalc "CC1(NP2C(N[Se])CCC2)C(C)CCCC1" pka





Gave the following exception:





java.lang.ArrayIndexOutOfBoundsException: -1


at chemaxon.calculations.PolarGroups.setGroups(PolarGroups.java:702)


at chemaxon.calculations.Charge.setCarboxylGroup(Charge.java:4640)


at chemaxon.calculations.Charge.initChargeCalc(Charge.java:361)


at chemaxon.calculations.Charge.calcCharges(Charge.java:650)


at chemaxon.calculations.Ionizer.calcStartValues(Ionizer.java:1365)


at chemaxon.calculations.Ionizer.initMsCalculation(Ionizer.java:1341)


at chemaxon.calculations.Ionizer.calcMicroSpecies(Ionizer.java:677)


at chemaxon.calculations.Ionizer.calculatepKa(Ionizer.java:2367)


at chemaxon.calculations.Ionizer.calculatepKa(Ionizer.java:2353)


at chemaxon.marvin.calculations.pKaPlugin.run(pKaPlugin.java:526)


at chemaxon.marvin.calculations.pKaPluginOutput.getResult(pKaPluginOutpu


t.java:141)


at chemaxon.marvin.Calculator.run(Calculator.java:880)


at chemaxon.marvin.Calculator.main(Calculator.java:1076)


id apKa1 apKa2 bpKa1 bpKa2 atoms

Hi,





Thank you!





This bug have been fixed.





Jozsi