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


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bug #37080: Flip and chirality

Submitted by:  Ibon <obibon>
Submitted on:  Sun 12 Aug 2012 10:03:07 AM UTC  
Category: NoneSeverity: 1 - Wish
Item Group: NoneStatus: Confirmed
Privacy: PublicAssigned to: Jean Bréfort <jean_brefort>
Open/Closed: Open

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>
Project AdministratorIn charge of this item.
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>
Project AdministratorIn charge of this item.
Sun 12 Aug 2012 10:09:00 AM UTC, comment #1:

That should be an option, I think.

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
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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    Follow 3 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Sun 12 Aug 2012 10:11:32 AM UTCjean_brefortSeverity3 - Normal=>1 - Wish
    Sun 12 Aug 2012 10:09:00 AM UTCjean_brefortAssigned toNone=>jean_brefort

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