Dear Jan,
On Sun, Sep 15, 2013 at 12:54 AM, Jan Domanski <[email protected]> wrote:
> Hi all,
>
> Say I have a molecule and the molecule has a bunch of bonds. Some of
> them are rotatable and I would like to use rdkit to rotate them.
>
> Given atoms B and C, connected by a rotatable bond and with 2 flanking
> atoms A and D, I would like to get/set the dihedral A-B-C-D, such that
> the A-B part of the molecule remains fixed. How could that be done?
>
> A search in rdkit-devel and rdkit-discuss gave nothing. There is an
> openbabel alternative called Obrotate but I don't know if has an exposed
> python interface.
>
> http://openbabel.org/wiki/Obrotate
>
>
Most everything required to do this is available in C++ but it's
unfortunately not available in Python (yet). I'll put together some sample
code to work around this and/or just add the capability in the next couple
days.
-greg
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