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.
