Problem rendering specific structure from SMILES

User 25dd7ac381

11-12-2013 23:20:43

Copy/paste or using the setmol function in Marvin Applet 6.1.4 does not render the SMILES below:


COc1ccccc1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C


This structure does render on an older version of Marvin (5.2.5). 


 


Here is the stack trace from the Java console:


Exception in thread "AWT-EventQueue-2"
java.lang.NullPointerException

    at chemaxon.calculations.clean.Clean2D.locateTarget(Unknown
Source)

    at
chemaxon.calculations.clean.Clean2D.checkTemplateFiles(Unknown Source)

    at
chemaxon.calculations.clean.Clean2D.setCoordinatesFromTemplates(Unknown Source)

    at chemaxon.calculations.clean.Clean2D.setRingSystem(Unknown
Source)

    at
chemaxon.calculations.clean.Clean2D.calcRingCoordinates(Unknown Source)

    at chemaxon.calculations.clean.Clean2D.setCoordinatesForRings(Unknown
Source)

    at
chemaxon.calculations.clean.Clean2D.calcInitialGeometry(Unknown Source)

    at chemaxon.calculations.clean.Clean2D.cleanFragment(Unknown
Source)

    at chemaxon.calculations.clean.Clean2D.cleanMoleculeStructure(Unknown
Source)

    at chemaxon.calculations.clean.Clean2D.clean(Unknown Source)

    at chemaxon.calculations.clean.Clean2D.clean(Unknown Source)

    at chemaxon.calculations.clean.Cleaner.cleanMolGraph(Unknown
Source)

    at chemaxon.calculations.clean.Cleaner.cleanMol(Unknown
Source)

    at chemaxon.calculations.clean.Cleaner.clean(Unknown Source)

    at chemaxon.calculations.clean.Cleaner.clean(Unknown Source)

    at
chemaxon.marvin.common.swing.MolPanel.applySettings(Unknown Source)

    at chemaxon.marvin.sketch.swing.SketchPanel.a(Unknown
Source)

    at chemaxon.marvin.sketch.swing.SketchPanel.setMol(Unknown
Source)

    at chemaxon.marvin.sketch.swing.SketchPanel.f(Unknown
Source)

    at chemaxon.marvin.sketch.swing.SketchPanel.doPaste(Unknown
Source)

    at
chemaxon.marvin.sketch.swing.actions.PasteAction.actionPerformed(Unknown
Source)

    at
javax.swing.AbstractButton.fireActionPerformed(AbstractButton.java:2018)

    at
javax.swing.AbstractButton$Handler.actionPerformed(AbstractButton.java:2341)

    at
javax.swing.DefaultButtonModel.fireActionPerformed(DefaultButtonModel.java:402)

    at
javax.swing.DefaultButtonModel.setPressed(DefaultButtonModel.java:259)

    at
javax.swing.plaf.basic.BasicButtonListener.mouseReleased(BasicButtonListener.java:252)

    at
java.awt.AWTEventMulticaster.mouseReleased(AWTEventMulticaster.java:290)

    at java.awt.Component.processMouseEvent(Component.java:6505)

    at
javax.swing.JComponent.processMouseEvent(JComponent.java:3320)

    at java.awt.Component.processEvent(Component.java:6270)

    at java.awt.Container.processEvent(Container.java:2229)

    at java.awt.Component.dispatchEventImpl(Component.java:4861)

    at java.awt.Container.dispatchEventImpl(Container.java:2287)

    at java.awt.Component.dispatchEvent(Component.java:4687)

    at
java.awt.LightweightDispatcher.retargetMouseEvent(Container.java:4832)

    at
java.awt.LightweightDispatcher.processMouseEvent(Container.java:4492)

    at
java.awt.LightweightDispatcher.dispatchEvent(Container.java:4422)

    at java.awt.Container.dispatchEventImpl(Container.java:2273)

    at java.awt.Component.dispatchEvent(Component.java:4687)

    at
java.awt.EventQueue.dispatchEventImpl(EventQueue.java:735)

    at java.awt.EventQueue.access$200(EventQueue.java:103)

    at java.awt.EventQueue$3.run(EventQueue.java:694)

    at java.awt.EventQueue$3.run(EventQueue.java:692)

    at java.security.AccessController.doPrivileged(Native
Method)

    at
java.security.ProtectionDomain$1.doIntersectionPrivilege(ProtectionDomain.java:76)

    at
java.security.ProtectionDomain$1.doIntersectionPrivilege(ProtectionDomain.java:87)

    at java.awt.EventQueue$4.run(EventQueue.java:708)

    at java.awt.EventQueue$4.run(EventQueue.java:706)

    at java.security.AccessController.doPrivileged(Native
Method)

    at
java.security.ProtectionDomain$1.doIntersectionPrivilege(ProtectionDomain.java:76)

    at java.awt.EventQueue.dispatchEvent(EventQueue.java:705)

    at
java.awt.EventDispatchThread.pumpOneEventForFilters(EventDispatchThread.java:242)

    at
java.awt.EventDispatchThread.pumpEventsForFilter(EventDispatchThread.java:161)

    at
java.awt.EventDispatchThread.pumpEventsForHierarchy(EventDispatchThread.java:150)

    at
java.awt.EventDispatchThread.pumpEvents(EventDispatchThread.java:146)

    at
java.awt.EventDispatchThread.pumpEvents(EventDispatchThread.java:138)

    at
java.awt.EventDispatchThread.run(EventDispatchThread.java:91)

User 25dd7ac381

12-12-2013 21:46:38

Update -- 


It throws that error when any structure with the following SMILES is rendered:


C1CC2CC1CO2

ChemAxon f052bdfe3c

13-12-2013 15:24:05

Thank you for the report, the version 6.2 (end of December/beginning of January) will contain the fix.


Best Regards,


Efi Hoffmann