Output analysis =============== 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): .. code-block:: bash 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: .. code-block:: bash python ${PYTHONSCRIPTS}/separate_poses.py -i seed_best.mol2 -t seed_best_sorted.dat -n N