From 6fe0c3114b33471ae640ec5887f77b2ba33cc35c Mon Sep 17 00:00:00 2001 From: Navan Chauhan Date: Sat, 3 Oct 2020 19:11:04 +0530 Subject: added title,date to pdf --- app/scripts/get_dock_score.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) (limited to 'app/scripts/get_dock_score.py') diff --git a/app/scripts/get_dock_score.py b/app/scripts/get_dock_score.py index c8b87d5..c4cc30d 100644 --- a/app/scripts/get_dock_score.py +++ b/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") -- cgit v1.2.3