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.
