1.1.1.2.1.3. molpher.algorithms.classic package

1.1.1.2.1.3.1. Submodules

1.1.1.2.1.3.2. molpher.algorithms.classic.pathfinder module

class molpher.algorithms.classic.pathfinder.ClassicPathFinder(settings)[source]

Bases: object

Parameters:settings (Settings) – settings to use in the search

A callable class which implements the original molpher algorithm as published in [1].

[1]Hoksza D., Škoda P., Voršilák M., Svozil D. (2014) Molpher: a software framework for systematic chemical space exploration. J Cheminform. 6:7. PubMed, DOI
__call__()[source]

Executes the search

Returns:found path
Return type:list of str
__dict__ = mappingproxy({'__call__': <function ClassicPathFinder.__call__ at 0x7f2839175598>, '__dict__': <attribute '__dict__' of 'ClassicPathFinder' objects>, '__module__': 'molpher.algorithms.classic.pathfinder', '__doc__': '\n :param settings: settings to use in the search\n :type settings: `Settings`\n\n A callable class which implements the original molpher algorithm as published in [1]_.\n\n .. [1] Hoksza D., Škoda P., Voršilák M., Svozil D. (2014) Molpher: a software framework for systematic chemical space exploration. J Cheminform. 6:7.\n `PubMed <http://www.ncbi.nlm.nih.gov/pubmed/24655571>`_, `DOI <http://www.jcheminf.com/content/6/1/7>`_\n ', '__init__': <function ClassicPathFinder.__init__ at 0x7f2839175268>, '__weakref__': <attribute '__weakref__' of 'ClassicPathFinder' objects>})
__init__(settings)[source]
__module__ = 'molpher.algorithms.classic.pathfinder'
__weakref__

list of weak references to the object (if defined)

find_closest = None

instance of FindClosest that holds the molecule currently closest to target

path = None

if a path is found it is written here (defaults to None)

settings = None

used settings as Settings

tree = None

ExplorationTree used in the search

1.1.1.2.1.3.3. molpher.algorithms.classic.run module

molpher.algorithms.classic.run.run(settings)[source]

Run a search with the given settings and return the path found.

Parameters:settings – Settings instance
Returns:path as a list of str

1.1.1.2.1.3.4. Module contents