Dear Luc
Basically My idea is to use cctbx for generating the unit cell for the
small molecule or macromolecule.
The two codes I mentioned in my earlier mail, can give us unit cell or
3X3X3 matrix or arrangement of unit cell, but I need to use Pymol and then
connect it with the CCTBX.
So I wanted some modification in the code itself so that I can pass the
required information (file name and CRYST1 record) and I can get the
generated Unit Cell.
Thanx alot for your timely help and suggestions.
Regards
Prasun Kumar
PRASUN (ASHOKA)
Desire + stability = Resolution
Resolution + Hard work = Success
On Thu, Mar 21, 2013 at 3:09 PM, Luc Bourhis
Hi Prasun,
sorry for answering with a bit of a delay.
Now I am searching for the code which can give me the filled unit cell or matrix (3X3X3) of unit cell.
Could you elaborate on what you want to do in more details? The two PyMol modules you mention provide many features and I am not sure exactly which one you are interested in.
Best wishes,
Luc
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