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