Output analysisΒΆ
Most of the times, after carrying out a docking run, we would like to rank the poses according to some criterion (for example the total binding energy) and extract the structures corresponding to the best scoring ones.
To do this we first sort the SEED output table seed_best.dat
with respect
to the total energy (note that we also remove the header):
tail -n -2 seed_best.dat | sort -n -k5 > seed_best_sorted.dat
And then extract the best N
poses (according to the sorted table) from the
concatenated mol2 file seed_best.mol2
into N
separate mol2 files:
python ${PYTHONSCRIPTS}/separate_poses.py -i seed_best.mol2 -t seed_best_sorted.dat -n N