OpenFF Evaluator documentation

openff-evaluator

SelectDataPoints

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

A component for selecting a set of data points which are measured as close as possible to a particular set of states.

The points will be chosen so as to try and maximise the number of properties measured at the same condition (e.g. ideally we would have a data point for each property at T=298.15 and p=1atm) as this will maximise the chances that we can extract all properties from a single simulation.

__init__()

Methods

__init__()
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.

Return type

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