1.1.1.2.1.2. molpher.algorithms.bidirectional package

1.1.1.2.1.2.1. Submodules

1.1.1.2.1.2.2. molpher.algorithms.bidirectional.pathfinder module

class molpher.algorithms.bidirectional.pathfinder.BidirectionalPathFinder(settings)

Bases: object

Parameters

settings (Settings) – search settings

Implements a search where two trees are used to explore against each other. After every iteration the targets of the trees are updated so that the closest molecule from one tree becomes a target in the other.

This search might be quicker and the morphs on the resulting paths are more balanced in terms of similarity to both source and the target.

__call__()

Execute the search and return the path.

Returns

a list of SMILES strings representing the found path (defaults to an empty list)

__dict__ = mappingproxy({'__module__': 'molpher.algorithms.bidirectional.pathfinder', '__doc__': '\n    :param settings: search settings\n    :type settings: `Settings`\n\n    Implements a search where two trees are used to explore against each other.\n    After every iteration the targets of the trees are updated so that the closest molecule\n    from one tree becomes a target in the other.\n\n    This search might be quicker and the morphs on the resulting paths are more balanced\n    in terms of similarity to both source and the target.\n    ', '__init__': <function BidirectionalPathFinder.__init__>, '__call__': <function BidirectionalPathFinder.__call__>, '__dict__': <attribute '__dict__' of 'BidirectionalPathFinder' objects>, '__weakref__': <attribute '__weakref__' of 'BidirectionalPathFinder' objects>, '__annotations__': {}})

__init__(settings)

Initialize self. See help(type(self)) for accurate signature.

__module__ = 'molpher.algorithms.bidirectional.pathfinder'

__weakref__

list of weak references to the object (if defined)

path

a list of SMILES strings representing the found path (defaults to an empty list)

source_target

ExplorationTree from source to target

source_target_min

FindClosest holding the current minimum in the ‘source to target’ tree.

target_source

ExplorationTree from target to source

target_source_min

FindClosest holding the current minimum in the ‘target to source’ tree.

verbose

True if verbose output was requested

1.1.1.2.1.2.3. molpher.algorithms.bidirectional.run module

molpher.algorithms.bidirectional.run.run(settings, paths_to_find=1)

Run the search.

Parameters

• settings – Settings instance

• paths_to_find – number of paths to find with the algorithm

Returns

a path as a list of SMILES strings

1.1.1.2.1.2.4. Module contents