diff options
Diffstat (limited to 'app/scripts/get_dock_score.py')
| -rw-r--r-- | app/scripts/get_dock_score.py | 10 |
1 files changed, 7 insertions, 3 deletions
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(""%(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") |