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#!/usr/bin/python3
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(
"# "
+ str(basename(protein)).replace(".pdbqt", "")
+ "-"
+ 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 Scores", end="\n\n")
print(tabulate(results, headers=["No.", "Affinity", "rmsd l.b", "rmsd u.b"]))
print("", end="\n\n")
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