stk.RemoveMolecules

class stk.RemoveMolecules(remover, selector)

Bases: Selector[T]

Prevents a Selector from selecting some molecules.

Examples

Removing Molecules From Selection

import stk

selector = stk.RemoveMolecules(
    # Do not select any molecules from the top 5 batches
    # of size 3.
    remover=stk.Best(num_batches=5, batch_size=3),
    # Select the ret of the molecules using roulette.
    selector=stk.Roulette(num_batches=20, batch_size=3),
)
population = {
    stk.MoleculeRecord(
        topology_graph=stk.polymer.Linear(
            building_blocks=[
                stk.BuildingBlock('BrCCBr', stk.BromoFactory()),
            ],
            repeating_unit='A',
            num_repeating_units=2,
        ),
    ): i
    for i in range(10)
}
for batch in selector.select(population):
    # Do stuff with batch. The batch is guaranteed not to
    # contain any molecules which are found in the best 5
    # batches of size 3.
    pass

Parameters:

• remover (Selector[T]) – Selects batches molecules, any molecule selected cannot be selected by selector.

• selector (Selector[T]) – Selects batches of molecules, not containing any molecules selected by remover.

Methods

select

Yield batches of molecule records from population.

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

Yield batches of molecule records from population.

Parameters:

• population (dict[T, float]) – A collection of molecules from which batches are selected.

• included_batches (set[BatchKey] | None) – 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 (set[BatchKey] | None) – The identity keys of batches which are not allowed to be yielded. If None, no batch is forbidden from being yielded.

Yields:

A batch of selected molecule records.

Return type:

Iterator[Batch[T]]