Stereoisomer Count problem with CXCALC

I've been having some problems with the calculation of properties for a series of molecules using CXCALC.

I've tracked it down to the following molecule: CCOC(=O)C=C=C

which causes CXCALC stereoisomercount to fail.

The calculation aborts even with the -g flag set, interrupting the calculation for the rest of the file.

Error report as shown below.

java.util.concurrent.ExecutionException: chemaxon.util.concurrent.processors.WorkUnitException: java.lang.StackOverflowError
        at chemaxon.util.concurrent.processors.WorkUnitData.getResult(WorkUnitData.java:79)
        at chemaxon.util.concurrent.processors.ScheduledWorkUnitData.getResult(ScheduledWorkUnitData.java:60)
        at chemaxon.util.concurrent.processors.WorkUnitDataIterator.getNext(WorkUnitDataIterator.java:74)
        at chemaxon.marvin.Calculator.run(Calculator.java:1499)
        at chemaxon.marvin.Calculator.run(Calculator.java:1400)
        at chemaxon.marvin.Calculator.main(Calculator.java:2078)
Caused by: chemaxon.util.concurrent.processors.WorkUnitException: java.lang.StackOverflowError
        at chemaxon.util.concurrent.processors.InputOrderedWorkUnitProcessor.process(InputOrderedWorkUnitProcessor.java:70)
        at chemaxon.util.concurrent.processors.InputOrderedWorkUnitProcessor.processInput(InputOrderedWorkUnitProcessor.java:51)
        at chemaxon.util.concurrent.processors.WorkUnitWorker.work0(WorkUnitWorker.java:51)
        at chemaxon.util.concurrent.processors.WorkUnitWorker.work(WorkUnitWorker.java:36)
        at chemaxon.util.concurrent.worker.Worker$1.call(Worker.java:45)
        at java.util.concurrent.FutureTask.run(Unknown Source)
        at chemaxon.util.concurrent.worker.Worker.run(Worker.java:57)
        at java.util.concurrent.Executors$RunnableAdapter.call(Unknown Source)
        at java.util.concurrent.FutureTask.run(Unknown Source)
        at java.util.concurrent.ThreadPoolExecutor.runWorker(Unknown Source)
        at java.util.concurrent.ThreadPoolExecutor$Worker.run(Unknown Source)
        at java.lang.Thread.run(Unknown Source)
Caused by: java.lang.StackOverflowError
        at chemaxon.calculations.clean.Clean2D.getDesiredBondLength(Clean2D.java:15212)
        at chemaxon.calculations.clean.Clean2D.getDesiredBondLength(Clean2D.java:15196)
        at chemaxon.calculations.clean.Clean2D.setXY(Clean2D.java:6666)
        at chemaxon.calculations.clean.Clean2D.setCoordsForLigands(Clean2D.java:10039)
        at chemaxon.calculations.clean.Clean2D.setCoordinatesForLigands(Clean2D.java:10095)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9214)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9279)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9301)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9279)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9279)
        at chemaxon.calculations.clean.Clean2D.generateCoordinatesBackTrack(Clean2D.java:9279)
        at chemaxon.calculations.clean.Clean2D.generateCoordinates(Clean2D.java:8755)
        at chemaxon.calculations.clean.Clean2D.calcInitialGeometry(Clean2D.java:1761)
        at chemaxon.calculations.clean.Clean2D.cleanFragment(Clean2D.java:1332)
        at chemaxon.calculations.clean.Clean2D.cleanMoleculeStructure(Clean2D.java:1127)
        at chemaxon.calculations.clean.Clean2D.clean(Clean2D.java:652)
        at chemaxon.calculations.clean.Clean2D.clean(Clean2D.java:633)
        at chemaxon.calculations.clean.Cleaner.cleanMolGraph(Cleaner.java:241)
        at chemaxon.calculations.clean.Cleaner.cleanMol(Cleaner.java:331)
        at chemaxon.calculations.clean.Cleaner.clean(Cleaner.java:53)
        at chemaxon.calculations.clean.CleanerUtil.clean(CleanerUtil.java:28)
        at chemaxon.struc.MoleculeGraph.clean(MoleculeGraph.java:5592)
        at chemaxon.struc.MoleculeGraph.clean(MoleculeGraph.java:5453)
        at chemaxon.marvin.calculations.StereoisomerPlugin.calculateTetrahedralStereoisomers(StereoisomerPlugin.java:363)
        at chemaxon.marvin.calculations.StereoisomerPlugin.calculateTetrahedralStereoisomers(StereoisomerPlugin.java:406)
        (...)

Hi,

Which version of Marvin do you use? This bug was fixed a few months ago.

Best regards,
Laszlo 

Hi Lazlo,

I'm running 6.3.2.

Best, Steve.

Hi, 

As this issue was fixed a long ago, we highly suggest that you update your current version to the latest. You shouldn't encounter this issue there.

Best regards, 

Daniel