46 lines
1008 B
Python
46 lines
1008 B
Python
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#!/usr/bin/python3
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import argparse
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import pymol2
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import re
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#################
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# Configuration #
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#################
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version = "1.0"
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desc_text = "PyMol Quick Visualtion " + version
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parser = argparse.ArgumentParser(description=desc_text)
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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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def li(s):
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#log.info(s)
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None
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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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print("Getting Best ligand from",args.protein,args.ligand)
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protein = args.protein
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ligand = args.ligand
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session = pymol2.PyMOL()
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session.start()
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cmd = session.cmd
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cmd.load(protein,'pro')
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cmd.load(ligand,'lig')
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cmd.split_states('lig')
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#fname = re.sub(r'^.*?/', '', protein.replace(".pdbqt","")) + "-" + re.sub(r'^.*?/', '', ligand.replace(".pdbqt","")) + ".pdb"
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cmd.save("best.pdb","pro lig_0001")
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