stk.Worst

class stk.Worst(num_batches=None, batch_size=1, duplicate_molecules=True, duplicate_batches=True, key_maker=Inchi(), fitness_modifier=<function Worst.<lambda>>)[source]

Bases: Selector[T]

Selects batches of molecules, lowest fitness value first.

Examples

Yielding Batches Holding Multiple Molecules

Select the worst 5 batches of size 3

import stk

worst = stk.Worst(num_batches=5, 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 worst.select(population):
    # Do stuff with batch.
    pass

Parameters:

num_batches (int | None) – The number of batches to yield. If None then yielding will continue forever or until the generator is exhausted, whichever comes first.
batch_size (int) – The number of molecules yielded at once.
duplicate_molecules (bool) – If True the same molecule can be yielded in more than one batch.
duplicate_batches (bool) – 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 (MoleculeKeyMaker) – Used to get the keys of molecules, which are used to determine if two molecules are duplicates of each other.
fitness_modifier (Callable[[dict[T, float]], dict[T, float]]) – Takes the population on which select() is called and returns a dict, which maps records in the population to the fitness values the Selector should use. If None, the regular fitness values of the records are used.

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]]