Re: [Rdkit-discuss] rotate a conformer around an axis?

[Michal K. <mic...@gm...>]

Thanks Taka, this is just what I needed!
Michal

On Wed, 27 Feb 2019 at 03:19, Taka Seri <ser...@gm...> wrote:

> Hi Mchal,
>
> TransformConformer can rotate molecule with given rotation matrix I think.
>
> I rotate mol by using the method.
> Following code rotates molecule around x, y, z axis.
>
> https://nbviewer.jupyter.org/github/iwatobipen/playground/blob/master/rotation_mol.ipynb
>
> Unfortunately molecule will not render on github but you can view molecule
> if you run the code on your PC.
> I hope this would be some of help.
>
> Best regards,
> Taka
>
>
> 2019年2月26日(火) 17:55 Michal Krompiec <mic...@gm...>:
>
>> Hello,
>> I'd like to check if a particular axis is a C2 symmetry axis of a
>> conformer. How do I rotate my conformer around an axis? (apart from
>> extracting the coordinates into numpy, multiplying by a rotation matrix and
>> updating the coordinates)
>> Can TransformConformer function be used for this?
>> Thanks,
>> Michal
>>
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>