FilterByStereochemistry
- class openff.evaluator.datasets.curation.components.filtering.FilterByStereochemistry[source]
A component which filters out data points measured for systems whereby the stereochemistry of a number of components is undefined.
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.