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authorNavan Chauhan <navanchauhan@gmail.com>2020-09-22 13:28:48 +0530
committerNavan Chauhan <navanchauhan@gmail.com>2020-09-22 13:28:48 +0530
commit5ad24bfceb8a22a4940c6d076ea3befc928ab1cd (patch)
tree81883ec4c205da9ebdec51481dbb0d59b40563b8 /app/scripts/get-best.py
parentc00e771b4d4e1eecfe47408556424fb34ca33fc3 (diff)
Increased Speed by 50%
Diffstat (limited to 'app/scripts/get-best.py')
-rw-r--r--app/scripts/get-best.py45
1 files changed, 45 insertions, 0 deletions
diff --git a/app/scripts/get-best.py b/app/scripts/get-best.py
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+++ b/app/scripts/get-best.py
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+#!/usr/bin/python3
+import argparse
+import pymol2
+import re
+
+#################
+# Configuration #
+#################
+
+version = "1.0"
+desc_text = "PyMol Quick Visualtion " + version
+
+parser = argparse.ArgumentParser(description=desc_text)
+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()
+
+def li(s):
+ #log.info(s)
+ None
+
+
+if args.protein == None:
+ print("Error: Please specify protein file")
+ exit(1)
+if args.ligand == None:
+ print("Error: Please specify ligand file")
+ exit(1)
+
+print("Getting Best ligand from",args.protein,args.ligand)
+
+protein = args.protein
+ligand = args.ligand
+
+session = pymol2.PyMOL()
+session.start()
+cmd = session.cmd
+cmd.load(protein,'pro')
+cmd.load(ligand,'lig')
+cmd.split_states('lig')
+
+#fname = re.sub(r'^.*?/', '', protein.replace(".pdbqt","")) + "-" + re.sub(r'^.*?/', '', ligand.replace(".pdbqt","")) + ".pdb"
+
+cmd.save("best.pdb","pro lig_0001")