initial commit

1 files changed, 63 insertions, 0 deletions

diff --git a/scripts/test.sh b/scripts/test.sh
new file mode 100644
index 0000000..3d5bf8f
--- /dev/null
+++ b/scripts/test.sh
@@ -0,0 +1,63 @@
+#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
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