On 06/03/2023 07:35, Armando Albert wrote:
I want to align several structures we obtained from a fragment screening
campaign and cluster them according to RMSD.
To what end, may I ask?
I would use LSQKAB, parse the log files for the RMSD and create an input
file for R.
(One cannot just do this in Coot, because, for LSQ fitting, Coot only
returns the transformation matrix, not any fitting statistics - in
retrospect this is obviously an oversight.)
Paul.
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