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[AutoDOCK4] Re-dock 10 times

April 14, 2017

#!/bin/sh
# redock 10 times and also create an output to be docked in PLANTS1.2 for further
# analysis with PyPLIF

mkdir rundir
cd rundir
cp ../../5KIR/protein_H.* .
cp ../../5KIR/5KIR.glg .
cp ../../5KIR/5KIR.dpf .
cp ../../5KIR/ligand_RCX601_0.pdbqt .

for i in $(seq 1 10);
do
autodock4 -p 5KIR.dpf -l 5KIR.dlg
grep -B5 RANKING 5KIR.dlg > dock_$i.log
python /usr/share/pyshared/AutoDockTools/Utilities24/write_lowest_energy_ligand.py -f 5KIR.dlg -o dock_$i.5KIR.pdbqt
python /usr/share/pyshared/AutoDockTools/Utilities24/pdbqt_to_pdb.py -f dock_$i.5KIR.pdbqt -o dock_$i.5KIR.pdb
~/program/PLANTS/SPORES1.3 –mode complete dock_$i.5KIR.pdb dock_$i.5KIR.mol2
mv dock_$i.* ../
done
cd ..
rm -rf rundir

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