bugGnome Chemistry Utils - Bugs: bug #37081, Geometry


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bug #37081: Geometry

Submitted by:  Ibon <obibon>
Submitted on:  Sun 12 Aug 2012 10:40:05 AM UTC  
Category:  None Severity:  1 - Wish
Item Group:  None Status:  Postponed
Privacy:  Public Assigned to:  Jean Bréfort <jean_brefort>
Open/Closed:  Open

Sun 12 Aug 2012 11:54:13 AM UTC, comment #3: 

Hmm, might be possible, but not easy. That might apply to cumulenes too.
One drawback is that to go back from a double bond to a single bond, you go through a triple bond. If the angles change, it will be a nightmare. It is actually possible to rotate a group inside a molecule with the lastest development releases.

I believe that the way to do that might be through a contextual menu entry.

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Sun 12 Aug 2012 11:00:23 AM UTC, comment #2: 

Agreed, but if I decide to draw the triple bond after I draw the chain? Would it be possible to have it change the angles of the already drawn bonds?

Ibon <obibon>
Sun 12 Aug 2012 10:51:56 AM UTC, comment #1: 

I am not found of hybridization. It's just an artifact of a quantum chemistry approximation.
What would be possible would be to draw a new bond at 180° of a triple bond, although if the bonds ends inside a cycle, the molecule might be non-linear (e.g. benzyne).

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Sun 12 Aug 2012 10:40:05 AM UTC, original submission:  

GChemPaint should recognize sp carbons and draw them as linear.

Ibon <obibon>


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    Follow 3 latest changes.

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

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