On 10/08/12 08:05, anita p wrote:
> Dear All,
> I have a small molecule structure file coordinates in CSD CIF format,
> I would like to analysis inter-molecular interaction between them by
> generating symmetry related nearest neighbor structures.
> I want to store the coordinates of the generated structures and
> further analysis it using in-house tools. Since i would like to do
> this for multiple structure, can anyone let me know of the a method or
> tool (command-line) without the use of GUI to get these structure.
You can do this with Coot (0.7-pre) if you can tolerate writing a bit of
python script to loop over the number of symmetry operators for the
save_symmetry_coords() function.
Paul.
|