How to create bonds in Molecule object?

Development
1

Hello,

I’m developing improved editor for cartesian coordinates (feature request https://sourceforge.net/tracker/?func=detail&aid=2854207&group_id=165310&atid=835080), which will be able to create molecule through copy/paste from different formats of cartesian coordinates found in computational outputs, not necessarily supported by OpenBabel.

Question: if my extension creates new molecule, adding Atoms with their positions, bond between atoms will not be created. What method of OpenBabel/Avogadro should be used to create bonds automatically (as they are created when reading file)?

Regards,
Konstantin

2

Found OBMol::ConnectTheDots() and OBMol::PerceiveBondOrders()
Sorry for distraction :slight_smile:

28.10.09, 13:29, “Konstantin Tokarev” annulen@yandex.ru:

Hello,
I’m developing improved editor for cartesian coordinates (feature request https://sourceforge.net/tracker/?func=detail&aid=2854207&group_id=165310&atid=835080), which will be able to create molecule through copy/paste from different formats of cartesian coordinates found in computational outputs, not necessarily supported by OpenBabel.
Question: if my extension creates new molecule, adding Atoms with their positions, bond between atoms will not be created. What method of OpenBabel/Avogadro should be used to create bonds automatically (as they are created when reading file)?

Regards,
Konstantin

–
Regards,
Konstantin

Эмоциональная почта находится здесь: http://mail.yandex.ru/promo/new/emotions

3

On Oct 28, 2009, at 6:56 AM, Konstantin Tokarev wrote:

Found OBMol::ConnectTheDots() and OBMol::PerceiveBondOrders()

No problem! Thanks for all the suggestions and help!

Cheers,
-Geoff