User 8bc8ccad88
03-06-2010 13:58:33
Hi,
after updating JChem to version 5.3.3., our compound registration fails for ~10% of all molecules.
As part of the registration procedure we calculate tautomers using a SMILES string as input. The tautomer plugin fails with an out of bound exception.
I can reproduce this behaviour with Marvin using the following input:
[H]N(C(=O)[C@]1([H])C([H])([H])C([H])=C([H])C([H])([H])[C@]1([H])C([O-])=O)c1c([H])c(c([H])c([H])c1OC([H])([H])[H])[N+]([O-])=O
java.lang.ArrayIndexOutOfBoundsException: 38
at chemaxon.calculations.Tautomerization.initCalc(Unknown Source)
at chemaxon.calculations.Tautomerization.calculateDACouples(Unknown Source)
at chemaxon.calculations.Tautomerization.createDACouples(Unknown Source)
at chemaxon.calculations.Tautomerization.calcDominantTautomerDistribution(Unknown Source)
at chemaxon.marvin.calculations.TautomerizationPlugin.run(Unknown Source)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(Unknown Source)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(Unknown Source)
at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(Unknown Source)
at chemaxon.marvin.plugin.CalculatorPluginManager.callback(Unknown Source)
at chemaxon.marvin.plugin.PluginManager.callback(Unknown Source)
at chemaxon.marvin.common.swing.MolPanel$5.run(Unknown Source)
After removing explicit H atoms the plugin does not fail, but as we would like to keep the hydrogens a hotfix would be very much appreciated.
Best regards
Ingo