[Open Babel] modify molecules through internal coordinates

[Xianghai Sheng]

Hi,

I'm trying to edit a molecule through internal coordinates like you would
do in a graphic editor. For example, I would like to change the bond length
between atom A and atom B, and moving the connecting groups accordingly. Is
this possible in python? or possible at all?

Thank you,
Xianghai

[Geoffrey Hutchison]

Sure. The API call would operate on an OBBond:

http://openbabel.org/api/2.3/classOpenBabel_1_1OBBond.shtml#a62b38719673238813acc911788969922

I'm trying to edit a molecule through internal coordinates like you would do in a graphic editor. For example, I would like to change the bond length between atom A and atom B, and moving the connecting groups accordingly. Is this possible in python? or possible at all?

[Xianghai Sheng]

Exactly what I need. Thank you!

Xianghai

On Fri, Jul 21, 2017 at 12:49 PM, Geoffrey Hutchison <

Post by Geoffrey Hutchison
http://openbabel.org/api/2.3/classOpenBabel_1_1OBBond.shtml#
a62b38719673238813acc911788969922

Post by Xianghai Sheng
I'm trying to edit a molecule through internal coordinates like you

would do in a graphic editor. For example, I would like to change the bond
length between atom A and atom B, and moving the connecting groups
accordingly. Is this possible in python? or possible at all?