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)

Bases: molpher.algorithms.pathfinders.BasicPathfinder

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

__init__(settings)

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

__module__ = 'molpher.algorithms.classic.pathfinder'

find_closest = None

instance of FindClosest that holds the molecule currently closest to target

1.1.1.2.1.3.3. molpher.algorithms.classic.run module

molpher.algorithms.classic.run.run(settings)

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