Source code for molpher.algorithms.classic.pathfinder

from molpher.algorithms.operations import FindClosest
from molpher.algorithms.pathfinders import BasicPathfinder
from molpher.core.operations import *

[docs]class ClassicPathFinder(BasicPathfinder): """ :param settings: settings to use in the search :type settings: `Settings` 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 <http://www.ncbi.nlm.nih.gov/pubmed/24655571>`_, `DOI <http://www.jcheminf.com/content/6/1/7>`_ """
[docs] def __init__(self, settings): super(ClassicPathFinder, self).__init__(settings, [ GenerateMorphsOper() , SortMorphsOper() , FilterMorphsOper(settings.verbose) , ExtendTreeOper() , PruneTreeOper() ]) self.find_closest = FindClosest() """instance of `FindClosest` that holds the molecule currently closest to target"""