blob: c71baefc801c3ff55facfc2f0f609f7bc2738285 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
|
if [ -z "$1" ]
then
echo "CSV path not provided! 😠"
exit
fi
input="$1"
echo "Reading ligands from $input"
targets=()
for file in ./configs/*
do
targets+=($file)
done
total=$(wc -l $input | awk '{print $1}')
file=1
while IFS= read -r line
do
mails=$(echo $line | tr "," "\n")
i=0
code=""
echo "Structure $file of $total"
for a in $mails; do
i=$((i+1))
if ((i == 1))
then
echo $a
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
fi
done
file=$((file+1))
done < "$input"
|
