serious error in drawing electron-flow arrows

User 870ab5b546

16-09-2011 19:35:30

Marvin 5.6.0.0.  Draw this structure:


<?xml version="1.0" ?>
<cml>
<MDocument>
<MChemicalStruct>
<molecule molID="m1">
<atomArray
atomID="a1 a2 a3 a4 a5 a6 a7 a8"
elementType="O C C C C C R H"
formalCharge="0 0 0 0 0 0 0 1"
sgroupRef="0 0 0 0 0 0 sg1 0"
x2="1.058750033378601 -0.2749193076696572 -0.2749193076696572 1.058750033378601 2.3924193744268596 2.3924193744268596 3.7261033865640902 1.5399999618530273"
y2="2.502533857276223 1.7325169167171826 0.19248303559910152 -0.5775339049599391 0.19248303559910152 1.7325169167171826 2.502508446391074 4.8125"
/>
<bondArray>
<bond atomRefs2="a1 a2" order="1" />
<bond atomRefs2="a2 a3" order="1" />
<bond atomRefs2="a3 a4" order="1" />
<bond atomRefs2="a4 a5" order="1" />
<bond atomRefs2="a5 a6" order="1" />
<bond atomRefs2="a1 a6" order="1" />
<bond atomRefs2="a6 a7" order="1" />
</bondArray>
<molecule id="sg1" role="SuperatomSgroup" title="OMe" leftName="MeO" molID="m2">
<atomArray
atomID="a9 a10"
elementType="O C"
attachmentPoint="1 0"
sgroupAttachmentPoint="1 0"
x2="3.08158449889003 3.85160143944907"
y2="-0.5388066895640797 0.7948626514841783"
/>
<bondArray>
<bond atomRefs2="a10 a9" order="1" />
</bondArray>
</molecule>
</molecule>
</MChemicalStruct>
</MDocument>
</cml>

Note draw an electron-flow arrow from the OMe group to the H+.  If you try to look at the MRV, you get this error:


ERROR: 
Cannot convert molecule to 'mrv' format

STACK TRACE:
chemaxon.marvin.io.MolExportException: document does not contain MolAtom@279a0eb1[O] in MEFlowBasePoint
at chemaxon.marvin.io.formats.cml.MrvExport.a(Unknown Source)
at chemaxon.marvin.io.formats.cml.MrvExport.a(Unknown Source)
at chemaxon.marvin.io.formats.cml.MrvExport.a(Unknown Source)
at chemaxon.marvin.io.formats.cml.MrvExport.a(Unknown Source)
at chemaxon.marvin.io.formats.cml.MrvExport.convert(Unknown Source)
at chemaxon.struc.Molecule.a(Unknown Source)
at chemaxon.struc.Molecule.a(Unknown Source)
at chemaxon.struc.MDocument.exportToObject(Unknown Source)
at chemaxon.struc.MDocument.exportToFormat(Unknown Source)
at chemaxon.marvin.common.swing.modules.EditMolfileFrame.a(Unknown Source)
at chemaxon.marvin.common.swing.modules.EditMolfileFrame.c(Unknown Source)
at chemaxon.marvin.common.swing.modules.EditMolfileFrame.setExportFormat(Unknown Source)
at chemaxon.marvin.common.swing.modules.EditMolfileFrame.callback(Unknown Source)
at chemaxon.marvin.common.swing.MolPanel.editSource(Unknown Source)
at chemaxon.marvin.sketch.swing.SketchPanel.c(Unknown Source)
at chemaxon.marvin.sketch.swing.SketchPanel.doSource(Unknown Source)
at chemaxon.marvin.sketch.swing.actions.SourceAction.actionPerformed(Unknown Source)
at javax.swing.AbstractButton.fireActionPerformed(AbstractButton.java:2028)
at javax.swing.AbstractButton$Handler.actionPerformed(AbstractButton.java:2351)
at javax.swing.DefaultButtonModel.fireActionPerformed(DefaultButtonModel.java:387)
at javax.swing.DefaultButtonModel.setPressed(DefaultButtonModel.java:242)
at javax.swing.AbstractButton.doClick(AbstractButton.java:389)
at javax.swing.plaf.basic.BasicMenuItemUI.doClick(BasicMenuItemUI.java:809)
at javax.swing.plaf.basic.BasicMenuItemUI$Handler.mouseReleased(BasicMenuItemUI.java:850)
at java.awt.Component.processMouseEvent(Component.java:6373)
at javax.swing.JComponent.processMouseEvent(JComponent.java:3267)
at java.awt.Component.processEvent(Component.java:6138)
at java.awt.Container.processEvent(Container.java:2085)
at java.awt.Component.dispatchEventImpl(Component.java:4735)
at java.awt.Container.dispatchEventImpl(Container.java:2143)
at java.awt.Component.dispatchEvent(Component.java:4565)
at java.awt.LightweightDispatcher.retargetMouseEvent(Container.java:4621)
at java.awt.LightweightDispatcher.processMouseEvent(Container.java:4282)
at java.awt.LightweightDispatcher.dispatchEvent(Container.java:4212)
at java.awt.Container.dispatchEventImpl(Container.java:2129)
at java.awt.Component.dispatchEvent(Component.java:4565)
at java.awt.EventQueue.dispatchEventImpl(EventQueue.java:679)
at java.awt.EventQueue.access$000(EventQueue.java:85)
at java.awt.EventQueue$1.run(EventQueue.java:638)
at java.awt.EventQueue$1.run(EventQueue.java:636)
at java.security.AccessController.doPrivileged(Native Method)
at java.security.AccessControlContext$1.doIntersectionPrivilege(AccessControlContext.java:87)
at java.security.AccessControlContext$1.doIntersectionPrivilege(AccessControlContext.java:98)
at java.awt.EventQueue$2.run(EventQueue.java:652)
at java.awt.EventQueue$2.run(EventQueue.java:650)
at java.security.AccessController.doPrivileged(Native Method)
at java.security.AccessControlContext$1.doIntersectionPrivilege(AccessControlContext.java:87)
at java.awt.EventQueue.dispatchEvent(EventQueue.java:649)
at java.awt.EventDispatchThread.pumpOneEventForFilters(EventDispatchThread.java:296)
at java.awt.EventDispatchThread.pumpEventsForFilter(EventDispatchThread.java:211)
at java.awt.EventDispatchThread.pumpEventsForHierarchy(EventDispatchThread.java:201)
at java.awt.EventDispatchThread.pumpEvents(EventDispatchThread.java:196)
at java.awt.EventDispatchThread.pumpEvents(EventDispatchThread.java:188)
at java.awt.EventDispatchThread.run(EventDispatchThread.java:122)

I'm using iCab 4.8 applet on MacOS 10.5.  (The only MacOS 10.5 browser that works with Marvin 5.5+.)

User 870ab5b546

19-09-2011 18:40:58

I've verified that this bug also exists in Marvin 5.5.1.0.  


I imagine it originates from an effort to fix the problem documented in this discussion.  


Please fix soon.  This bug makes it impossible for us to proceed with an upgrade to JChem 5.6.

ChemAxon 0a9e2a55e1

20-09-2011 06:54:31

Hi Bob,


I have tested this, and fond the same error, if I draw the eflow in the contracted molecule it can not be exported, if I draw it in the expanded state it can be exported. Reverting the changes from the fix You have mentioned do not fix this bug, but it is also about document handling from sgroups.


I have created a task in our bug tracking system, we will fix this.


Best Regards,


Peter

User 870ab5b546

20-10-2011 12:58:31

I downloaded a copy of Marvin 5.7.0.0 beta, and this error is still present.  Please, please fix it before you release Marvin 5.7.

ChemAxon 0a9e2a55e1

25-10-2011 08:04:48

Hi Bob,


Marvin 5.7 is in testing phase for a month now, and is in beta phase currently. No more features, or reported bugfixes will be added, only critical bugs found during the testing will be fixed. This issue is currently planned to be fixed in the next release.


Best Regads,


Peter

User 870ab5b546

29-11-2011 22:35:10

Now that you are working on Marvin 5.8, let me remind you how important it is to me that you fix this bug.  We're stuck at Marvin 5.5 until you do.

ChemAxon 0a9e2a55e1

09-12-2011 08:46:43

Hi Bob,


We are working on this fix, but it is a bigger problem, than we expected. It was not ready till the commit deadline of 5.8, but it has a big priority now, and we will fix it very soon.


Best Regards,


Peter

User 870ab5b546

09-12-2011 14:40:08

So in what version of Marvin do you expect the fix will be released?  We cannot upgrade until it is fixed.

ChemAxon 25dcd765a3

13-12-2011 09:17:01

It will be fixed in 5.9, coming out in the beginning of 2012.

User 870ab5b546

13-12-2011 15:45:35

I eagerly await it.

ChemAxon 25dcd765a3

11-01-2012 15:10:31

We have fixed this issue in 5.8 which is coming out hopefully in a week.


However, we've found other issues with electron flow arrow drawing which we have also fixed so far, but can come out in 5.9.

User 870ab5b546

12-01-2012 12:51:07

I'm glad to hear this one has been fixed.  What other errors in drawing electron-flow arrows will remain in Marvin 5.8?

ChemAxon 25dcd765a3

12-01-2012 14:42:11

I have checked it again and all fix is in 5.9.


Sorry for misleading. I have somehow mixed up the revisions.

User 870ab5b546

09-03-2012 13:38:51

I am happy to confirm that this bug has been fixed in Marvin 5.9.