FilterBySmiles
- class openff.evaluator.datasets.curation.components.filtering.FilterBySmiles[source]
A component which filters the data set so that it only contains either a specific set of smiles, or does not contain any of a set of specifically excluded smiles.
Methods
- classmethod apply(data_set, schema, n_processes=1)
Apply this curation component to a data set.
- Parameters
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.