LibMCS 0.7 error 115

Hi,


NCI dataset of 30,000 molecules:


Shows error 115, I guess its also a memory error.


Tobias





java.lang.ArrayIndexOutOfBoundsException: 115


at chemaxon.marvin.modules.SubstructureSearch.atomScore(SubstructureSearch.java:1080)


at chemaxon.marvin.modules.SubstructureSearch.findStartingNode(SubstructureSearch.java:1066)


at chemaxon.marvin.modules.SubstructureSearch.init(SubstructureSearch.java:1036)


at chemaxon.marvin.modules.SubstructureSearch.findFirst(SubstructureSearch.java:453)


at chemaxon.clustering.LibraryMCS.expandCluster(LibraryMCS.java:1226)


at chemaxon.clustering.LibraryMCS.merge(LibraryMCS.java:1130)


at chemaxon.clustering.LibraryMCS.clusterOneLevel(LibraryMCS.java:1029)


at chemaxon.clustering.LibraryMCS.search(LibraryMCS.java:617)


at chemaxon.clustering.JKlustorImport$SearchTask.<init>(JKlustorImport.java:312)


at chemaxon.clustering.JKlustorImport$2.construct(JKlustorImport.java:287)


at chemaxon.clustering.gui.SwingWorker$2.run(SwingWorker.java:120)


at java.lang.Thread.run(Unknown Source)


Exception in thread "AWT-EventQueue-0" java.lang.NullPointerException


at chemaxon.clustering.gui.component.TreeTableModel.<init>(TreeTableModel.java:66)


at chemaxon.clustering.gui.component.TreeTable.setGraph(TreeTable.java:132)


at chemaxon.clustering.gui.component.ClusterViewer.setGraph(ClusterViewer.java:72)


at chemaxon.clustering.gui.JKlustor.setGraph(JKlustor.java:255)


at chemaxon.clustering.JKlustorImport$2.finished(JKlustorImport.java:301)


at chemaxon.clustering.gui.SwingWorker$1.run(SwingWorker.java:114)


at java.awt.event.InvocationEvent.dispatch(Unknown Source)


at java.awt.EventQueue.dispatchEvent(Unknown Source)


at java.awt.EventDispatchThread.pumpOneEventForHierarchy(Unknown Source)


at java.awt.EventDispatchThread.pumpEventsForHierarchy(Unknown Source)


at java.awt.EventDispatchThread.pumpEvents(Unknown Source)


at java.awt.EventDispatchThread.pumpEvents(Unknown Source)


at java.awt.EventDispatchThread.run(Unknown Source)


Exception in thread "AWT-EventQueue-0" java.lang.NullPointerException


at chemaxon.clustering.gui.component.DendogramPanel.calculateNodeFromPaintCoordinates(DendogramPanel.java:226)


at chemaxon.clustering.gui.component.DendogramViewer.mouseClicked(DendogramViewer.java:436)


at java.awt.AWTEventMulticaster.mouseClicked(Unknown Source)


at java.awt.Component.processMouseEvent(Unknown Source)


at javax.swing.JComponent.processMouseEvent(Unknown Source)


at java.awt.Component.processEvent(Unknown Source)


at java.awt.Container.processEvent(Unknown Source)


at java.awt.Component.dispatchEventImpl(Unknown Source)


at java.awt.Container.dispatchEventImpl(Unknown Source)


at java.awt.Component.dispatchEvent(Unknown Source)


at java.awt.LightweightDispatcher.retargetMouseEvent(Unknown Source)


at java.awt.LightweightDispatcher.processMouseEvent(Unknown Source)


at java.awt.LightweightDispatcher.dispatchEvent(Unknown Source)


at java.awt.Container.dispatchEventImpl(Unknown Source)


at java.awt.Window.dispatchEventImpl(Unknown Source)


at java.awt.Component.dispatchEvent(Unknown Source)


at java.awt.EventQueue.dispatchEvent(Unknown Source)


at java.awt.EventDispatchThread.pumpOneEventForHierarchy(Unknown Source)


at java.awt.EventDispatchThread.pumpEventsForHierarchy(Unknown Source)


at java.awt.EventDispatchThread.pumpEvents(Unknown Source)


at java.awt.EventDispatchThread.pumpEvents(Unknown Source)


at java.awt.EventDispatchThread.run(Unknown Source)


java.lang.ArrayIndexOutOfBoundsException

Hi,





there is an R-atom in the structure. R-groups are not yet supported in MCS search (neither S-group nor other pseudo atoms like multi centre atom to represent co-ordinate bonds).





Miklos