Add an example script

apps/PointMutations/PointMutation.py

@@ -0,0 +1,29 @@
+import pyrosetta
+from pyrosetta.rosetta import protocols 
+import argparse 
+from Bio.Data import IUPACData 
+
+# parse command line arguments 
+parser = argparse.ArgumentParser()
+parser.add_argument('--input_pose', help='PDB file of input pose')
+parser.add_argument('--mutation', help='The mutation you would like to make in the form A123B')
+parser.add_argument('--output_filename', help='Name of the output PDB') 
+args = parser.parse_args()
+
+# initialize PyRosetta
+pyrosetta.init() 
+
+# create a pose
+pose = pyrosetta.pose_from_file(args.input_pose)
+
+# get a scorefxn
+score_function = pyrosetta.create_score_function('ref2015') 
+
+# mutate the residue 
+target = int(args.mutation[1:-1]) 
+new_res = IUPACData.protein_letters_1to3[args.mutation[-1]].upper()
+mutate = protocols.simple_moves.MutateResidue(target, new_res)
+mutate.apply(pose) 
+
+# output a PDB of the mutation 
+pose.dump_pdb(args.output_filename)