initial commit

1 files changed, 43 insertions, 0 deletions

diff --git a/scripts/get-best.py b/scripts/get-best.py
new file mode 100644
index 0000000..748251e
--- /dev/null
+++ b/scripts/get-best.py
@@ -0,0 +1,43 @@
+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)
+
+
+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")