run_qvina

#!/bin/bash

program="/home/vytautas/bin/qvina-master/bin/qvina-w"
receptors="Cxs/"
ligands="linear_terpenes/"
#ligandai yra: *[0-9].pdbqt

for receptor_pdbqt in ${receptors}*.pdbqt;
do
        #echo $receptor_pdbqt
    for file in ${ligands}*[0-9].pdbqt;
    do
        file $file;
        #$program --receptor $receptor_pdbqt --ligand $file --center_x -45 --center_y 3 --center_z 20 --size_x 60 --size_y 40 --size_z 60 --out ${file%.pdbqt%/}_${receptor_pdbqt#Cxs/}_out.pdbqt;
    done
        for file in ${ligands}*_${receptor_pdbqt#Cxs/}_out.pdbqt;
    do
        #echo $file;
        grep -m 1 "REMARK  Name =" $file | awk '{print $4}' | tr -d '\n' && echo -n ", " && grep -m 1 "REMARK VINA RESULT" $file | awk '{print $4}';
        done > ${receptor_pdbqt#Cxs/}_rez.csv
done