added title,date to pdf

app/scripts/add-pictures.py

@@ -1,4 +1,4 @@
-print("## Figures", end="\n\n")
+print("# Figures", end="\n\n")
 
 print("![Back View](output-back.png){width=100%}", end="\n\n")
 print("![Front View](output-front.png){width=100%}", end="\n\n")

app/scripts/get_dock_score.py

@@ -1,5 +1,5 @@
 #!/usr/bin/python3
-
+from datetime import datetime
 import argparse
 
 parser = argparse.ArgumentParser(description="Get Docking Score")
@@ -21,7 +21,11 @@ ligand = args.ligand
 
 from os.path import basename
 
-print("# " + str(basename(protein)).replace(".pdbqt","") + "-" + str(basename(ligand)).replace("_out.pdbqt",""), end="\n\n")
+print("% Molecular Docking of " + str(basename(ligand)).replace("_out.pdbqt","") + " with " +str(basename(protein)).replace(".pdbqt",""))
+print("%")
+print("% " + str(datetime.now().strftime("%b %d, %Y")))
+
+print("![Structure of %s](compound.svg)"%(str(basename(ligand)).replace("_out.pdbqt","")),end="\n\n")
 
 from tabulate import tabulate
 
@@ -41,6 +45,6 @@ for line in lines:
     if ta != []:
         results.append(ta)
 
-print("## Docking Scores",end="\n\n")
+print("# Docking Score",end="\n\n")
 print(tabulate(results,headers=["No.","Affinity","rmsd l.b","rmsd u.b"]))
 print("",end="\n\n")

app/scripts/main.sh

@@ -142,6 +142,8 @@ fi
 if [[ $interactions == "true" ]]; then
     file=$(echo "$ligandPath" | cut -f 1 -d '.')
     python3 ./get-best.py -p $proteinPath -l "$(echo $file)_out.pdbqt"
+    echo "Generating SVG of Compound"
+    obabel $ligandPath -O compound.svg
     echo "Running PLIP"
     plip -f best.pdb -qpxy
     echo "Getting Dock Score"

app/scripts/makeReport.py

@@ -49,7 +49,7 @@ name = doc.report.pdbid.cdata
 # print(("# " + (name.replace("_"," ")).replace("PROTEIN","")), end="\n\n")
 fallback = 0
 
-print("## Visualisation", end="\n\n")
+print("# Visualisation", end="\n\n")
 print(f"![]({image})", end="\n\n")
 
 natural_ligands = []