OpenFF Evaluator documentation

openff-evaluator

ConvertExcessDensityData

class openff.evaluator.datasets.curation.components.conversion.ConvertExcessDensityData

A component for converting binary mass density data to excess molar volume data and vice versa where pure density data measured for the components is available.

Notes

This protocol may result in duplicate data points being generated. It is recommended to apply the de-duplication filter after this component has been applied.

__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.