class openff.evaluator.datasets.curation.components.filtering.FilterBySmirks[source]

A component which filters a data set so that it only contains measurements made for molecules which contain (or don’t) a set of chemical environments represented by SMIRKS patterns.




apply(data_set, schema[, n_processes])

Apply this curation component to a data set.

classmethod apply(data_set, schema, n_processes=1)

Apply this curation component to a data set.

  • data_set – The data frame to apply the component to.

  • schema – The schema which defines how this component should be applied.

  • n_processes – The number of processes that this component is allowed to parallelize across.

Return type

The data set which has had the component applied to it.