Module ensemble_optimizer

Classes

Ensemble
A simple class for storing an ensemble defined by a list of receptors

EnsembleReceptor
A class that provides a receptor object which provides the offset attribute

EnsembleLigand
A class that provides the ligand object for storing poses and other properties of the ligand

EnsemblePose
A simple representation of a Pose.

EnsembleSelector
A class providing functions for performing ensemble selection and optimization

Functions

config_spec()

check_args(args)
Ensure that the user has specified a valid input file.

process_input_parameters(source)
Returns a dict representation of a validated InputConfig object.

range_float(low, high, delta, tol=1e-06)
Method to act as a float xrange

parse_cmd_arguments(cmd_args=None)
Create a parser and parse the command-line arguments

pose_parallel_reader(pose_files)

Variables

BEDROC_ALPHA = 160.9

DOCKING_SCORE_PROP = 'r_i_docking_score'

DEFAULT_OFFSET = 0.0

FAILURE_TO_DOCK_SCORE = 100000

logger = log.get_output_logger("ensemble_optimizer")

__package__ = 'schrodinger.application.glide.packages'