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 I added two empty strings without known what they are - the multiplce conformation character, I guess? I did the final loop in scheme / guile, as I think that's much more appealing ;-) Anyhow, is it worth updating section 11.69.7? Thanks a lot for your help, Tim On Monday 06 February 2017 11:05:44 AM Paul Emsley wrote: > 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 of the model and use > set_residue_to_rotamer_number(). > > I think auto_fit_best_rotamer() will de-clash (residue by residue only, > though). > > I would prefer not to click my way through the model. > > Clicking is the last resort. > > Paul. -- -- Paul Scherrer Institut Dr. Tim Gruene - persoenlich - Principal Investigator Biology and Chemistry OFLC/102 CH-5232 Villigen PSI Phone: +41 (0)56 310 5297 GPG Key ID = A46BEE1A
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