Package schrodinger :: Package application :: Package glide :: Module ensemble_selection :: Class Ensemble

Class Ensemble

object --+
         |
        Ensemble

Objects of this class are basically dumb "structs" that hold the basic
attributes of a specific ensemble. These objects are produced by some
methods of the EnsembleSelection class. Attributes:
    * members: a tuple of strings, each being the title of a receptor
    * rmsd: the rmsd between experimental DeltaG and the lowest GScore
        obtained for each ligand using the ensemble.
    * count: the number of ligands that can be docked properly by at least
        one receptor in this ensemble.
    * score: an optional score, the meaning of which is up to the caller.

The string representation of an ensemble object is the space-concatenated
list of member_names.

Instance Methods

[hide private]

__init__(self, members, count, rmsd, score=None)
x.__init__(...) initializes x; see help(type(x)) for signature

__str__(self)
str(x)

remap_members(self, mapping)
Replace the strings representing the ensemble members with arbitrary objects.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, members, count, rmsd, score=None)
(Constructor)

x.__init__(...) initializes x; see help(type(x)) for signature

Overrides: object.__init__: (inherited documentation)

str(self)
(Informal representation operator)

str(x)

Overrides: object.__str__: (inherited documentation)

remap_members(self, mapping)

Replace the strings representing the ensemble members with arbitrary objects. "mapping" is a dictionary where the keys are the receptor titles and the values the new objects that should replace the strings.

Class Ensemble

__init__(self, members, count, rmsd, score=None) (Constructor)

__str__(self) (Informal representation operator)

remap_members(self, mapping)

init(self, members, count, rmsd, score=None)
(Constructor)

str(self)
(Informal representation operator)