README.md

Q-score

An implementation of the cryo-EM validation metric Q-score using cctbx/numpy/scipy https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7446556/

Simple usage

python qscore.py --map=map.mrc --model=model.pdb

Specify number of radial shells and probes-per-shell

python qscore.py --map=map.mrc --model=model.pdb --n_radial_shells=16 --n_probes_per_shell=8

Only calculate for a selection

python qscore.py --map=map.mrc --model=model.pdb --selection="resname ALA"

Write out plots of radial density profile

python qscore.py --map=map.mrc --model=model.pdb --selection="resname PTQ" --plots_file=plots.png