Hi,
I was wondering if anyone has any experience using the pocket constraint in PyRosetta. There doesn’t appear to be much documentation and all of my attempts have yielded the error “ERROR ! ! Invalid residue to backrub around” after running the following code:
from pyrosetta import *
init()
from pyrosetta.rosetta.core.scoring import *
pose = pose_from_pdb(‘core_0001.pdb’)
scorefxn = create_score_function(‘ref2015’)
scorefxn.set_weight(pocket_constraint, 1.0)
pkcst = pyrosetta.rosetta.protocols.constraint_movers.ConstraintSetMover()
pkcst.constraint_file(‘pocket_constraints.txt’)
pkcst.add_constraints(True)
pkcst.apply(pose)
scorefxn.show(pose)
The text file “pocket_constraints.txt” contains exclusively the line: Pocket 0.25 1:A
The error is always triggered regardless of the residue specified in the constraint file
Thank you,
.
