User d664bc87ea
23-08-2012 18:05:54
Hi,
Molecules in the attached sdf all fail when it comes to logd calculation with mview or cxcalc.
MarvinView produces the same Stack Trace for all of them:
ERROR:
Cannot run plugin: logD
4
STACK TRACE:
java.lang.ArrayIndexOutOfBoundsException: 4
at chemaxon.calculations.pka.BasicPKa.getAvarageAliphaticRingCharge(BasicPKa.java:1212)
at chemaxon.calculations.pka.BasicPKa.getAliphaticBasicpKa(BasicPKa.java:1543)
at chemaxon.calculations.pka.BasicPKa.getNitrogenBPKa(BasicPKa.java:176)
at chemaxon.calculations.pka.BasicPKa.calculate(BasicPKa.java:74)
at chemaxon.calculations.pka.IntrinsicIonization.getBpKa(IntrinsicIonization.java:1275)
at chemaxon.calculations.pka.IntrinsicIonization.getBasicpKa(IntrinsicIonization.java:260)
at chemaxon.calculations.pka.Ionizer.getMicropKa(Ionizer.java:1174)
at chemaxon.calculations.pka.Ionizer.calcSpeciesRatio(Ionizer.java:3195)
at chemaxon.calculations.pka.Ionizer.calcSpeciesOrder(Ionizer.java:3378)
at chemaxon.calculations.pka.Ionizer.calcMsDistribution(Ionizer.java:3541)
at chemaxon.calculations.training.logp.LogDPredictor.calclogD(LogDPredictor.java:285)
at chemaxon.calculations.training.logp.LogDPredictor.predict(LogDPredictor.java:325)
at chemaxon.marvin.calculations.logDPlugin.run(logDPlugin.java:512)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:200)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:184)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:107)
at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:77)
at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:92)
at chemaxon.marvin.common.swing.MolPanel$6.run(MolPanel.java:3828)
Product Version: MarvinView 5.10.3
Build Date: 2012-08-13
Internal build id: 5.10.3_b102
Operating System: amd64 Linux 3.0.0-19-generic
Java: Sun Microsystems Inc. Java 1.6.0_23