CurationWorkflow

class openff.evaluator.datasets.curation.workflow.CurationWorkflow[source]

A convenience class for applying a set of curation components sequentially to a data set.

__init__()

Methods

__init__()

apply()

Apply each component of this curation workflow to an initial data set in sequence.
classmethod apply(data_set: PhysicalPropertyDataSet, schema: CurationWorkflowSchema, n_processes: int = 1) → PhysicalPropertyDataSet[source]
classmethod apply(data_set: DataFrame, schema: CurationWorkflowSchema, n_processes: int = 1) → DataFrame

Apply each component of this curation workflow to an initial data set in sequence.

Parameters

  • data_set – The data set to apply the workflow to. This may either be a data set object or it’s pandas representation.

  • schema – The schema which defines the components to apply.

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

Return type

The data set which has had the curation workflow applied to it.