User d664bc87ea
06-02-2014 14:12:44
./cxcalc "N1(CC(=O)NCC2=CC=CO2)C(=O)COC2=CC=C(C=C12)S(CC)(O)=O" logd -H 7.4
ERROR:
Cannot run plugin: logD
Invalid molecule for polarizibility calculation: CC(O)(=O)c1ccc2OCC(=O)N(CC(=O)NCC3=CC=C[OH+]3)c2c1
STACK TRACE:
chemaxon.calculations.CalculationException: Invalid molecule for polarizibility calculation: CC(O)(=O)c1ccc2OCC(=O)N(CC(=O)NCC3=CC=C[OH+]3)c2c1
at chemaxon.calculations.AtomPolarizability.errorCheck(AtomPolarizability.java:88)
at chemaxon.calculations.AtomPolarizability.getPolarizabilityParameter(AtomPolarizability.java:198)
at chemaxon.calculations.pka.AtomPolarizabilityPKa.getPolarizabilityParameter(AtomPolarizabilityPKa.java:247)
at chemaxon.calculations.pka.IntrinsicIonization.setAtomSphere(IntrinsicIonization.java:5059)
at chemaxon.calculations.pka.AcidicPKa.setAtomSphere(AcidicPKa.java:3678)
at chemaxon.calculations.pka.AcidicPKa.getNHAcidicpKa(AcidicPKa.java:1326)
at chemaxon.calculations.pka.AcidicPKa.calculate(AcidicPKa.java:70)
at chemaxon.calculations.pka.IntrinsicIonization.getApKa(IntrinsicIonization.java:932)
at chemaxon.calculations.pka.IntrinsicIonization.getAcidicpKa(IntrinsicIonization.java:279)
at chemaxon.calculations.pka.Ionizer.getMicropKa(Ionizer.java:1235)
at chemaxon.calculations.pka.Ionizer.calcSpeciesRatio(Ionizer.java:3227)
at chemaxon.calculations.pka.Ionizer.calcSpeciesOrder(Ionizer.java:3399)
at chemaxon.calculations.pka.Ionizer.calcMsDistribution(Ionizer.java:3564)
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:514)
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:3981)
marvin version: 6.2.0
no error with marvin 5.11.4.if this a feature rather then a bug than please disregard my report.