initial commit

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"
+
+