Dreiding fails within IJChem but works externally

User 677b9c22ff

08-06-2009 05:43:22

Hi,

with OC1=C2ON=C(O)C2=CN1

or 5H-pyrrolo[3,4-d][1,2]oxazole-3,6-diol I get the error below when calculating the

Dreiding energy, works fine outside Instant Jchem, but from time to time a license

window pops up and then its says no license, currently this version has license

alzheimer, need to reinstall lic every time again.

 But the error was with a correctly installed license.


This is very mixed up, at the same time, the conformer calc worked.

This was a clean install from the EXE and updated via web (today).

Tobias

Product Version:
MarvinSketch 5.2.2
Build Date:
2009-05-26
Operating System:
x86 Windows XP 5.1
Java:
Sun Microsystems Inc. Java 1.6.0_13
Memory:
297.8M maximum, 115.9M total, 46.5M free


Instant JChem Version: Unknown version - please install version provider module (build: Unknown)
JChem Version: 5.2.2
JChem Table Version: 5020100
Marvin Version: 5.2.2 (build date: 2009-05-26)
Java: 1.6.0_13; Java HotSpot(TM) Client VM 11.3-b02
System: Windows XP version 5.1 running on x86; Cp1252; en_US (instantjchem)
NetBeans build: 200903060201
Userdir: C:\XXXXX\Application Data\.instantjchem\ijc_2_5
Java Web Start: No
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ava.lang.ArrayIndexOutOfBoundsException: -1
    at chemaxon.calculations.MoleculeProjector.calculateCircle(MoleculeProjector.java:558)
    at chemaxon.calculations.MoleculeProjector.calculateBestCircle(MoleculeProjector.java:468)
    at chemaxon.calculations.MoleculeProjector.calculateArea(MoleculeProjector.java:431)
    at chemaxon.calculations.MPOptimizer.getFunctionValue(MPOptimizer.java:354)
    at chemaxon.calculations.MPOptimizer.getFunctionGradient(MPOptimizer.java:331)
    at chemaxon.marvin.modelling.linalg.GradientOptimization.run(GradientOptimization.java:361)
    at chemaxon.calculations.MPOptimizer.getMinimalArea(MPOptimizer.java:566)
    at chemaxon.calculations.MPOptimizer.run(MPOptimizer.java:234)
    at chemaxon.calculations.Geometry.calculateMoleculeProjection(Geometry.java:287)
    at chemaxon.marvin.calculations.GeometryPlugin.run(GeometryPlugin.java:635)
    at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:199)
    at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:183)
    at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:106)
    at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:76)
    at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:87)
    at chemaxon.marvin.common.swing.MolPanel$5.run(MolPanel.java:3874)

ChemAxon fa971619eb

08-06-2009 08:21:55

I suspect the license problem is related to the installation problem discussed in this topic:
http://www.chemaxon.com/forum/ftopic4924.html


Can you re-test once you have re-installed.


The ArrayIndexOutOfBoundsException you mention is possibly a problem with a particualr structure. If this remains then please identify the problem structure and report it to us.


 


Tim

User 677b9c22ff

08-06-2009 17:49:14

Hi, thanks I will try to reinstall later this week. The structure:


Smiles: OC1=C2ON=C(O)C2=CN1

Name:  5H-pyrrolo[3,4-d][1,2]oxazole-3,6-diol


Tobias

ChemAxon fa971619eb

08-06-2009 18:08:36

Yes, I tried that structure and had no problems.


Tim