bugGnome Chemistry Utils - Bugs: bug #37080, Flip and chirality

 
 

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bug #37080: Flip and chirality

Submitter:  Ibon <obibon>
Submitted:  Sun 12 Aug 2012 10:03:07 AM UTC
   
 
Category:  None Severity:  1 - Wish
Priority:  5 - Normal Item Group:  None
Status:  Confirmed Privacy:  Public
Assigned to:  jean_brefort Open/Closed:  Open

Discussion

Mon 13 Aug 2012 08:28:28 AM UTC, comment #5: 

I see...

It seems that the best way would be through fixing bug #37082 (absolute configurations), which by what you mention is pretty complicated.

Ibon <obibon>
Sun 12 Aug 2012 11:56:05 AM UTC, comment #4: 

The issue I see is that there are other stereochemistry elements that would have to be changed, such as crossing bonds, and this might be quite difficult for some polycyclic compounds.

Jean Bréfort <jean_brefort>
Group administrator
Sun 12 Aug 2012 11:13:05 AM UTC, comment #3: 

And how about not making the molecule flip, but make GChemPaint automatically turn all the wedge bonds into hash bonds?

I mean, instead of doing it "the right way" by telling GChemPaint to flip the molecule, to just make it flip the drawing and then make it change the wedge and hash bonds.

Wouldn't that work?

Ibon <obibon>
Sun 12 Aug 2012 10:53:53 AM UTC, comment #2: 

Actually, the more I think about it, and the more I tend to mark this one as won't fix. We actually flip the drawing, not the molecule itself, which is just not trivial, just like #31133.

Jean Bréfort <jean_brefort>
Group administrator
Sun 12 Aug 2012 10:09:00 AM UTC, comment #1: 

That should be an option, I think.

Jean Bréfort <jean_brefort>
Group administrator
Sun 12 Aug 2012 10:03:07 AM UTC, original submission:  

When flipping horizontally or vertically, wedge bonds should become hash bonds and vice-versa; otherwise we wouldn't be flipping the molecule, but drawing the enantiomer!

Ibon <obibon>

 

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    History

    Follow 3 latest changes.

    Date Changed by Updated Field Previous Value => Replaced by
    2012-08-12 jean_brefort Severity3 - Normal 1 - Wish
        StatusNone Confirmed
    2012-08-12 jean_brefort Assigned toNone jean_brefort

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