Thank you much Paul.
I'll take a look for map-to-model-correlation function.
In the meantime, I wonder if simply the function (density-at-point)
computed at the ligand coordinates on an omit map would be easier to
compare the ligand fits to the density.
Regards,
Rene
On 29.01.2018 13:44, Paul Emsley wrote:
Hello Rene,
I am analyzing and comparing more than forty structures solved in
complex with different ligands. I would like to estimate for the
ligands in each structure the fit to electron density via COOT
scripting. However, (score-residue-range-fit-to-map) function did not
seem to work on non-standard residues.
I see what you mean. I haven't used that function in many years.
How about using the correlation coefficient? e.g.:
(map-to-model-correlation 0 (list (list "A" 1357 "")) '() 0 1)
There are related functions.
In addition, can anyone help me understand the difference between
(score-residue-range-fit-to-map), (density_score_residue) and the
values reported in the density fit graph ?
Not yet :-) More later though.
Paul.
