subject:"\[Rdkit\-discuss\] rotate a conformer around an axis\?"

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

2019-02-27 Thread Michal Krompiec

Thanks Taka, this is just what I needed! Michal On Wed, 27 Feb 2019 at 03:19, Taka Seri 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. > >

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

2019-02-26 Thread Taka Seri

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

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

2019-02-26 Thread Michal Krompiec

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?