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#!/usr/bin/python3
from datetime import datetime
import argparse
parser = argparse.ArgumentParser(description="Get Docking Score")
parser.add_argument("-p","--protein",help="Path to protein file")
parser.add_argument("-l","--ligand",help="Path to ligand_out file")
args = parser.parse_args()
if args.protein == None:
print("Error: Please specify protein file")
exit(1)
if args.ligand == None:
print("Error: Please specify ligand file")
exit(1)
protein = args.protein
ligand = args.ligand
from os.path import basename
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
file = open(ligand, "r")
lines = file.readlines()
results = []
i = 1
for line in lines:
ta = []
if line.find('REMARK VINA') == 0 and line.split()[3] != "":
l = line.split()
ta.append(i)
ta.append(l[3])
ta.append(l[4])
ta.append(l[5])
i += 1
if ta != []:
results.append(ta)
print("# Docking Score",end="\n\n")
print(tabulate(results,headers=["No.","Affinity","rmsd l.b","rmsd u.b"]))
print("",end="\n\n")
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