Re: [Rdkit-discuss] rotate a conformer around an axis?
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. > > 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 : > >> 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 >> > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] rotate a conformer around an axis?
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 : > 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 > ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] rotate a conformer around an axis?
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
