Re: [Avogadro-devel] New Bonds / Hydrogens

[Tim V. <tim...@gm...>]

 On Feb 18, 2007, at 8:58 PM, Donald Ephraim Curtis wrote:

>> having with double bonds. I am attempting to add hydrogens and i
>> believe that a lot of the problems i'm having are related to
>> problematic
>> optimization code in OpenBabel.
>
>OK, let's see if we can get some test cases for Open Babel. If you
>can point me to specific OB calls which seem to be trouble, let me
>know and I'll try out a unit test. (Then we can create a bug report,
>get the thing fixed, and solve it for all of us.)

In the openbabel test dir you can now find addhydrogens.cpp. This new unit
test creates a molecule from smiles "CC", adds hydrogens, deletes them, adds
another C atom and add hydrogens again. This last step seems to be the
problem. The OBMol::_nbonds is correctly updated, but when you try a
FOR_BONDS_OF_MOL loop, there is one bond missing...

Tim