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Molar refractivity error/failure
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Trevor

Joined: 18 Jun 2014
Posts: 5

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Link to postPosted: Wed Nov 04, 2015 12:48 amPost subject: Molar refractivity error/failure Reply with quote

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:

****************************

"Cannot run plugin: Refractivity

25"
****************************

The stack trace is as follows:


****************************

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)


****************************

Any ideas what's going on?  I am running the latest MarvinSketch v15.10.19.0 on MacOS v10.9.5. Thank you.

Daniel
ChemAxon personnel
Joined: 22 Jan 2012
Posts: 315

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Link to postPosted: Thu Nov 05, 2015 10:58 amPost subject: Reply with quote

Hi, 

Thank you for sending us this issue. We have managed to reproduce the bug and have already fixed it. The fix will be available in the next week's release.

Daniel

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