Filter Batches

class FilterBatches(filter, selector)

Bases: Selector

Allows a Selector to select only some batches.

Examples

Using a Selection Algorithm on a Subset of Batches

You only want the Best 10 batches to participate in Roulette

import stk

# Select the 10 best batches first, and then run roulette on
# those.
selector = stk.FilterBatches(
    filter=stk.Best(10),
    selector=stk.Roulette(7),
)

population = tuple(
    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(i)
    for i in range(100)
)

for batch in selector.select(population):
    # Do stuff with batch. It is one of the 10 best batches and
    # was selected using roulette selection.
    pass

Methods

select(population[, included_batches, ...])

Yield batches of molecule records from population.

__init__(filter, selector)

Initialize a FilterBatches instance.

Parameters:

• filter (Selector) – Selects batches which can be yielded by selector.

• selector (Selector) – Selects batches, but only if they were also selected by filter.

select(population, included_batches=None, excluded_batches=None)

Yield batches of molecule records from population.

Parameters:

• population (tuple of MoleculeRecord) – A collection of molecules from which batches are selected.

• included_batches (set, optional) – The identity keys of batches which are allowed to be yielded, if None all batches can be yielded. If not None only batches included_batches will be yielded.

• excluded_batches (class:set, optional) – The identity keys of batches which are not allowed to be yielded. If None, no batch is forbidden from being yielded.

Yields:

Batch of MoleculeRecord – A batch of selected molecule records.