import os
import multiprocessing
from molpher.core.operations import FilterMorphsOper
[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
, filters = FilterMorphsOper.ALL
):
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`"""
self.filters = filters