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authorNavan Chauhan <navanchauhan@gmail.com>2020-07-02 20:48:33 +0530
committerNavan Chauhan <navanchauhan@gmail.com>2020-07-02 20:48:33 +0530
commit4be08f7bdd77991e9e453c1cda863c3f20c338d5 (patch)
tree083e8e91622221185a28fd50754abc2f86b1df43 /scripts/dock-and-score.sh
initial commit
Diffstat (limited to 'scripts/dock-and-score.sh')
-rw-r--r--scripts/dock-and-score.sh51
1 files changed, 51 insertions, 0 deletions
diff --git a/scripts/dock-and-score.sh b/scripts/dock-and-score.sh
new file mode 100644
index 0000000..c71baef
--- /dev/null
+++ b/scripts/dock-and-score.sh
@@ -0,0 +1,51 @@
+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"
+
+