Thanks Taka, this is just what I needed! Michal On Wed, 27 Feb 2019 at 03:19, Taka Seri <serit...@gmail.com> 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 <michal.kromp...@gmail.com>: > >> 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 >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >> >
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