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.
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