Source code for molpher.algorithms.settings

import os

import multiprocessing


[docs]class Settings: """ Holds basic settings and parameters shared among the exploration algorithms. """ def __init__( self , source , target , storage_dir , max_threads = None , max_iters = 100 , tree_params = None , verbose = False ): self.verbose = verbose """some algorithms can support verbose output""" self.source = source """SMILES string of the source molecule""" self.target = target """SMILES string of the target molecule""" self.storage_dir = storage_dir """path to a directory where results will be stored""" if not os.path.exists(self.storage_dir): os.mkdir(self.storage_dir) self.max_threads = max_threads if max_threads not in (None, False) else multiprocessing.cpu_count() """maximum number of threads to use in computations (uses all available CPUs by default)""" self.max_iters = max_iters """maximum number of iterations to spend on a search""" self.tree_params = tree_params """parameters of the exploration tree; either a dictionary like in `params` or an instance of :py:class:`~molpher.core.ExplorationData.ExplorationData`"""