Hi Paul,
with a bit of reading and getting the brackets right, this code
(do ((r 1 (1+ r))) ((> r 129)) (set-residue-to-rotamer-number 0 "B" r "" ""
0))
did the work.
The coot manual, section 11.69.7 claims the function takes 5 arguments, but
the python interpreter told me it required 6, so
On 06/02/2017 08:45, Tim Gruene wrote:
I would like to create an artificial PDB model (starting from an existing one)
where every side chain is replaced with the most likely rotamer. I do not care
about clashes at this stage.
Can this be scripted with Coot?
Yes. Iterate through the residues
Dear all,
I would like to create an artificial PDB model (starting from an existing one)
where every side chain is replaced with the most likely rotamer. I do not care
about clashes at this stage.
Can this be scripted with Coot? I would prefer not to click my way through the
model.
Best
