Source code for stk.ea.selection.selectors.best

"""
Best
====

"""

import itertools as it

from stk.molecular import Inchi

from .selector import Selector


[docs]class Best(Selector): """ Selects batches of molecules, highest fitness value first. Examples -------- *Yielding Single Molecule Batches* Yielding molecules one at a time. For example, if molecules need to be selected for mutation or the next generation. .. testcode:: yielding-single-molecule-batches import stk # Make the selector. best = stk.Best() population = ( stk.MoleculeRecord( topology_graph=stk.polymer.Linear( building_blocks=( stk.BuildingBlock( smiles='BrCCBr', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ).with_fitness_value(1), stk.MoleculeRecord( topology_graph=stk.polymer.Linear( building_blocks=( stk.BuildingBlock( smiles='BrCCBr', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ).with_fitness_value(2) ) # Select the molecules. for selected, in best.select(population): # Do stuff with each selected molecule. pass *Yielding Batches Holding Multiple Molecules* Yielding multiple molecules at once. For example, if molecules need to be selected for crossover. .. testcode:: yielding-batches-holding-multiple-molecules import stk # Make the selector. best = stk.Best(batch_size=2) population = ( stk.MoleculeRecord( topology_graph=stk.polymer.Linear( building_blocks=( stk.BuildingBlock( smiles='BrCCBr', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ).with_fitness_value(1), stk.MoleculeRecord( topology_graph=stk.polymer.Linear( building_blocks=( stk.BuildingBlock( smiles='BrCCBr', functional_groups=[stk.BromoFactory()], ), ), repeating_unit='A', num_repeating_units=2, ), ).with_fitness_value(2) ) # Select the molecules. for selected1, selected2 in best.select(population): # Do stuff with the selected molecules. pass """
[docs] def __init__( self, num_batches=None, batch_size=1, duplicate_molecules=True, duplicate_batches=True, key_maker=Inchi(), fitness_modifier=None, ): """ Initialize a :class:`.Best` instance. Parameters ---------- num_batches : :class:`int`, optional The number of batches to yield. If ``None`` then yielding will continue forever or until the generator is exhausted, whichever comes first. batch_size : :class:`int`, optional The number of molecule records yielded at once. duplicate_molecules : :class:`bool`, optional If ``True`` the same molecule can be yielded in more than one batch. duplicate_batches : :class:`bool`, optional If ``True`` the same batch can be yielded more than once. Duplicate batches can occur if the same molecule is found multiple times in a population. key_maker : :class:`.MoleculeKeyMaker`, optional Used to get the keys of molecules. If two molecules have the same key, they are considered duplicates. fitness_modifier : :class:`callable`, optional Takes the `population` on which :meth:`.select` is called and returns a :class:`dict`, which maps records in the `population` to the fitness values the :class:`.Selector` should use. If ``None``, the regular fitness values of the records are used. """ if fitness_modifier is None: fitness_modifier = self._get_fitness_values self._duplicate_molecules = duplicate_molecules self._duplicate_batches = duplicate_batches self._num_batches = num_batches self._batch_size = batch_size super().__init__( key_maker=key_maker, fitness_modifier=fitness_modifier, )
def _select_from_batches(self, batches, yielded_batches): batches = sorted(batches, reverse=True) if not self._duplicate_molecules: batches = filter( yielded_batches.has_no_yielded_molecules, batches, ) if not self._duplicate_batches: batches = filter( yielded_batches.is_unyielded_batch, batches, ) yield from it.islice(batches, self._num_batches)