modify molecules through internal coordinates

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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

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Re: modify molecules through internal coordinates

Geoff 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?


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Re: modify molecules through internal coordinates

Xianghai Sheng
Exactly what I need. Thank you!

Xianghai

On Fri, Jul 21, 2017 at 12:49 PM, Geoffrey Hutchison <[hidden email]> wrote:
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?



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