User d150a7a3c5
03-11-2015 23:48:59
Hello,
I am trying to run a molar refractivity calculation for Leucomalachite Green with the following SMILES:
[H]c1c([H])c([H])c(c([H])c1[H])C([H])(c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])[H])C([H])([H])[H])c1c([H])c([H])c(c([H])c1[H])N(C([H])([H])[H])C([H])([H])[H]
After finding the lowest energy conformer and trying to run the calculation, I get the following error using the default options:
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"Cannot run plugin: Refractivity
25"
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The stack trace is as follows:
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java.lang.ArrayIndexOutOfBoundsException: 25
at chemaxon.calculations.Refractivity.getAtomRefracIncrement(Refractivity.java:121)
at chemaxon.marvin.calculations.RefractivityPlugin.getRefractivityIncrement(RefractivityPlugin.java:216)
at chemaxon.marvin.calculations.RefractivityPlugin.getResult(RefractivityPlugin.java:310)
at chemaxon.marvin.plugin.CalculatorPluginDisplay.storeResults(CalculatorPluginDisplay.java:307)
at chemaxon.marvin.plugin.CalculatorPluginDisplay.store(CalculatorPluginDisplay.java:294)
at chemaxon.marvin.plugin.DemoCalculatorPluginRunner.runPlugin(DemoCalculatorPluginRunner.java:180)
at chemaxon.marvin.plugin.DemoCalculatorPluginRunner.runPlugin(DemoCalculatorPluginRunner.java:163)
at chemaxon.marvin.plugin.DemoCalculatorPluginRunner.runPlugin(DemoCalculatorPluginRunner.java:86)
at chemaxon.marvin.plugin.DemoCalculatorPluginRunner.run(DemoCalculatorPluginRunner.java:57)
at chemaxon.marvin.plugin.CalculatorPluginRunnerImpl.run(CalculatorPluginRunnerImpl.java:62)
at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:73)
at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:95)
at chemaxon.marvin.common.swing.MolPanel$4.run(MolPanel.java:3921)
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Any ideas what's going on? I am running the latest MarvinSketch v15.10.19.0 on MacOS v10.9.5. Thank you.