User 677b9c22ff
16-08-2008 03:16:37
Hi,
cxcalc with carbondisulfide in a smiles file calculating maximalprojectionradius with Marvin 1.5 generates following error:
BTW, I still think that running the full PubChem against different versions
is still a good idea, although its computational expensive.
Tobias
cxcalc with carbondisulfide in a smiles file calculating maximalprojectionradius with Marvin 1.5 generates following error:
| Code: |
id Maximal projection radius 1 3.37 2 3.39 3 3.36 4 3.54 5 3.56 6 3.79 7 3.18 8 3.51 9 3.34 10 3.60 Error at molecule: 11 ID = 11 java.lang.UnsupportedOperationException: Internal error in MoleculeProjection.calculateArea java.lang.UnsupportedOperationException: Internal error in MoleculeProjection.calculateArea at chemaxon.calculations.MoleculeProjector.calculateArea(MoleculeProjector.java:264) at chemaxon.calculations.MoleculeProjector.run(MoleculeProjector.java:765) at chemaxon.calculations.Geometry.calculateMoleculeProjection(Geometry.java:287) at chemaxon.marvin.calculations.GeometryPlugin.run(GeometryPlugin.java:629) at chemaxon.marvin.plugin.concurrent.PluginWorkUnit.call(PluginWorkUnit.java:84) at chemaxon.marvin.plugin.concurrent.ReusablePluginWorkUnit.call(ReusablePluginWorkUnit.java:62) at chemaxon.util.concurrent.marvin.CompositeWorkUnit.call(CompositeWorkUnit.java:70) at chemaxon.util.concurrent.processors.SingleThreadedProcessor.getNext(SingleThreadedProcessor.java:67) at chemaxon.marvin.Calculator.run(Calculator.java:1086) at chemaxon.marvin.Calculator.run(Calculator.java:1045) at chemaxon.marvin.Calculator.main(Calculator.java:1502) 11 Exception in thread "main" edu.emory.mathcs.backport.java.util.concurrent.ExecutionException: java.lang.UnsupportedOperationException: Internal error in MoleculeProjection.calculateArea at chemaxon.marvin.Calculator.outputOnlyPlugin(Calculator.java:1289) at chemaxon.marvin.Calculator.consume(Calculator.java:1246) at chemaxon.marvin.Calculator.run(Calculator.java:1086) at chemaxon.marvin.Calculator.run(Calculator.java:1045) at chemaxon.marvin.Calculator.main(Calculator.java:1502) Caused by: java.lang.UnsupportedOperationException: Internal error in MoleculeProjection.calculateArea at chemaxon.calculations.MoleculeProjector.calculateArea(MoleculeProjector.java:264) at chemaxon.calculations.MoleculeProjector.run(MoleculeProjector.java:765) at chemaxon.calculations.Geometry.calculateMoleculeProjection(Geometry.java:287) at chemaxon.marvin.calculations.GeometryPlugin.run(GeometryPlugin.java:629) at chemaxon.marvin.plugin.concurrent.PluginWorkUnit.call(PluginWorkUnit.java:84) at chemaxon.marvin.plugin.concurrent.ReusablePluginWorkUnit.call(ReusablePluginWorkUnit.java:62) at chemaxon.util.concurrent.marvin.CompositeWorkUnit.call(CompositeWorkUnit.java:70) at chemaxon.util.concurrent.processors.SingleThreadedProcessor.getNext(SingleThreadedProcessor.java:67) ... 3 more |
BTW, I still think that running the full PubChem against different versions
is still a good idea, although its computational expensive.
Tobias