Functions
def	sample_ligand_interface (pdb_filename, partners, ligand_params=[''], jobs=1, job_output='ligand_output')
	Methods. More...

Variables
	extra_options

int	counter = 0
	AddPyMOLObserver(test_pose, True) More...

	parser = optparse.OptionParser()
	INTERPRETING RESULTS. More...

	dest

	default

	help

	options

	args

	pdb_filename = options.pdb_filename

	partners = options.partners

	ligand_params = options.ligand_params.split(',')

	jobs = int(options.jobs)

	job_output = options.job_output

Function Documentation

◆ sample_ligand_interface()

def demo.D120_Ligand_interface.sample_ligand_interface	(	pdb_filename,
		partners,
		ligand_params = `['']`,
		jobs = `1`,
		job_output = `'ligand_output'`
	)

Methods.

Performs ligand-protein docking using Rosetta fullatom docking
    (DockingHighRes) on the ligand-protein complex in  <pdb_filename>
    using the relative chain  <partners>  .
    If the ligand parameters (a .params file, see below) are not defaultly
    loaded into PyRosetta,  <ligand_params>  must supply the list of files
    including the ligand parameters.
    <jobs>  trajectories are performed with output structures named
    <job_output>_(job#).pdb.

References pyrosetta.create_score_function, ObjexxFCL.len(), pyrosetta.distributed.io.pose_from_file, and pyrosetta.Vector1().

Variable Documentation

◆ args

demo.D120_Ligand_interface.args

◆ counter

int demo.D120_Ligand_interface.counter = 0

AddPyMOLObserver(test_pose, True)

◆ default

demo.D120_Ligand_interface.default

◆ dest

demo.D120_Ligand_interface.dest

◆ extra_options

demo.D120_Ligand_interface.extra_options

◆ help

demo.D120_Ligand_interface.help

◆ job_output

demo.D120_Ligand_interface.job_output = options.job_output

◆ jobs

demo.D120_Ligand_interface.jobs = int(options.jobs)

◆ ligand_params

demo.D120_Ligand_interface.ligand_params = options.ligand_params.split(',')

◆ options

demo.D120_Ligand_interface.options

◆ parser

demo.D120_Ligand_interface.parser = optparse.OptionParser()

INTERPRETING RESULTS.

COMMANDLINE COMPATIBILITY

◆ partners

demo.D120_Ligand_interface.partners = options.partners

◆ pdb_filename

demo.D120_Ligand_interface.pdb_filename = options.pdb_filename

Functions

Variables