bugGnome Chemistry Utils - Bugs: bug #26736, valence enforcement can't be...


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bug #26736: valence enforcement can't be turned off

Submitted by:  avery <gardenofavery>
Submitted on:  Wed 03 Jun 2009 04:09:49 AM UTC  
Category:  None Severity:  3 - Normal
Item Group:  None Status:  Confirmed
Privacy:  Public Assigned to:  Jean Bréfort <jean_brefort>
Open/Closed:  Open

Sun 07 Jun 2009 06:47:13 PM UTC, comment #3: 

of course you can do that, but only if you do  not exchange files with others.

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Sun 07 Jun 2009 06:05:31 PM UTC, comment #2: 

Changing the max_bonds of an element in /usr/share/gchemutils/elements.xml (database/elements.xml.in) seems to allow you to exceed valence for the most part.

avery <gardenofavery>
Wed 03 Jun 2009 11:26:05 AM UTC, comment #1: 

For diborane (and other boranes), the plan is to implement 3c-2e bonds in the future. Using normal bonds exceeding maximum valence would lead to severe breakages of the API which would be very difficult to fix.
This clearly nedds some thinking before starting doing anything.

Jean Bréfort <jean_brefort>
Project AdministratorIn charge of this item.
Wed 03 Jun 2009 04:09:49 AM UTC, original submission:  

Enforcement of typical valence for atoms cannot be overridden. Typically organic molecules strictly obey valence rules, but a large number to not. i.e. the molecule B2H6 cannot be drawn with gchempaint.

avery <gardenofavery>


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    Follow 2 latest changes.

    Date Changed by Updated Field Previous Value => Replaced by
    2009-06-03 jean_brefort StatusNone => Confirmed
        Assigned toNone => jean_brefort

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