SelectSubstances

class openff.evaluator.datasets.curation.components.selection.SelectSubstances

A component for selecting a specified number data points which were measured for systems containing a specified set of chemical functionalities.

__init__()

Initialize self. See help(type(self)) for accurate signature.

Methods

__init__()	Initialize self.
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.

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.

Returns

Return type

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