James Stroud wrote:
Hello All,
I want to programmatically generate the symmetry mates for a molecule
and write out the files containing the symmetry related molecules. I'm
resisting the urge to reinvent the wheel.
What is the best way to do this? I'd prefer to do it within a python
program
Hi James,
The symmetry copies of a molecule asymmetric unit can be saved to a
new PDB file using the saveunitcell.py Python script with Chimera.
http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts
It uses the CRYST1 record in the PDB file to determine the symmetry
group.
cctbx is cool in principle, but I would be very happy to know how to
use it with a pre-existing python like most other packages are capable
of. I'm starting to lose patience reverse-engineering the install
scripts to figure out how to do it. I can't seem to find instructions
on the web
Hi James,
On Sun, 25 Apr 2010 15:41:32 -0700, James Stroud xtald...@gmail.com wrote:
cctbx is cool in principle, but I would be very happy to know how to
use it with a pre-existing python like most other packages are capable
of. I'm starting to lose patience reverse-engineering the
Hello All,
I want to programmatically generate the symmetry mates for a molecule
and write out the files containing the symmetry related molecules. I'm
resisting the urge to reinvent the wheel.
What is the best way to do this? I'd prefer to do it within a python
program using an open
On Sat, Apr 24, 2010 at 5:25 PM, James Stroud xtald...@gmail.com wrote:
I want to programmatically generate the symmetry mates for a molecule and
write out the files containing the symmetry related molecules. I'm resisting
the urge to reinvent the wheel.
What is the best way to do this? I'd
James Stroud wrote:
Hello All,
I want to programmatically generate the symmetry mates for a molecule
and write out the files containing the symmetry related molecules. I'm
resisting the urge to reinvent the wheel.
What is the best way to do this? I'd prefer to do it within a python
program
