pyrosetta.toolbox.generate_resfile Namespace Reference

Functions
def	generate_resfile_from_pose (pack_or_pose, resfilename, pack=True, design=False, input_sc=True, freeze=list(), specific=dict())
def	generate_resfile_from_pdb (pdbfilename, resfilename, pack=True, design=False, input_sc=True, freeze=list(), specific=dict())

Function Documentation

generate_resfile_from_pdb()

def pyrosetta.toolbox.generate_resfile.generate_resfile_from_pdb	(		pdbfilename,
			resfilename,
			pack = True,
			design = False,
			input_sc = True,
			freeze = list(),
			specific = dict()
	)

Generate a resfile from a PDB file and write it to a file.

 Args:
     pdbfilename (str): the PDB filename to use to for resfile creation.

     pack (bool): True allows packing, False disallows. Defaults to True.

     design (bool): True allows design using all amino acids, False disables design.
        Defaults to False.

     input_sc (bool): Toggles the inclusion of the original side-chain conformations.
        Defaults to True.

    freeze (list): An optional list of residue numbers to exclude from packing and/or
        design.

    specific (dict): An optional dictionary with residue numbers and resfile keywords
        as key-value pairs.

References pyrosetta.toolbox.generate_resfile.generate_resfile_from_pose(), and pyrosetta.distributed.io.pose_from_file().

generate_resfile_from_pose()

def pyrosetta.toolbox.generate_resfile.generate_resfile_from_pose	(		pack_or_pose,
			resfilename,
			pack = True,
			design = False,
			input_sc = True,
			freeze = list(),
			specific = dict()
	)

Generate a resfile from a pose and write it to a file.

Args:
    pack_or_pose (pyrosetta.rosetta.core.pose.Pose OR pyrosetta.distributed.packed_pose.PackedPose):
        the `Pose` instance to use to for resfile creation.

    pack (bool): True allows packing, False disallows. Defaults to True.

    design (bool): True allows design using all amino acids, False disables design.
        Defaults to False.

    input_sc (bool): Toggles the inclusion of the original side-chain conformations.
        Defaults to True.

    freeze (list): An optional list of residue numbers to exclude from packing and/or
        design.

    specific (dict): An optional dictionary with residue numbers and resfile keywords
        as key-value pairs.

References join(), basic::database.open(), ObjexxFCL.rjust(), and str().

Referenced by pyrosetta.toolbox.generate_resfile.generate_resfile_from_pdb().