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

Re: [Rdkit-discuss] Atom coordinates from PDB-file

Hi Illimar, if you are familiar with pandas DataFrames, then I would also recommend BioPandas for this: https://github.com/rasbt/biopandas Cheers, Jose Manuel On 26.02.19 00:05, Stéphane Téletchéa wrote: Hi all, Le 25/02/2019 à 12:38, Lukas Pravda a écrit : Hi Illimar, If you need to

[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?