- 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.
- 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.