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|
#declare -a ligands=()
#for file in ./ligands/*
#do
# echo $file
# ligands+=("$(basename $file .pdbqt)")
#done
#
#for i in "${ligands[@]}"; do echo "$i"; done
if [ -z "$1" ]
then
echo "CSV path not provided! 😠"
exit
fi
input="$1"
ligands=()
while IFS= read -r line
do
mails=$(echo $line | tr "," "\n")
i=0
code=""
for a in $mails; do
i=$((i+1))
if ((i == 1))
then
code=$(echo "$a")
fi
if ((i == 2))
then
#ligands+=("./ligands/$a.pdbqt")
ligands+=("$a")
fi
done
done < "$input"
targets=()
for file in ./configs/*
do
targets+=($file)
done
for a in ${ligands[@]}; do
for target in ${targets[@]}; do
echo "Docking $(basename $target .txt) and $a"
vina --config $target --ligand ligands/$a.pdbqt
sentence=$(awk '{if(NR==2) print $0}' ./ligands/$(echo $a)_out.pdbqt)
mkdir -p ./Reports/$(basename $target .txt)/$(echo $a)/
mkdir ./$(basename $target .txt)/
cp ligands/$(echo $a)_out.pdbqt ./$(basename $target .txt)/
mv ligands/$(echo $a)_out.pdbqt ./Reports/$(basename $target .txt)/$(echo $a)/$(echo $a).pdbqt
f=1
for word in $sentence; do
if ((f == 4))
then
echo "$(echo $a),$word" >> $(basename $target .txt).csv
fi
f=$((f+1))
done
done
done
|
