MeasurementSource

class openff.evaluator.datasets.MeasurementSource(doi='', reference='')[source]

Contains any metadata about how a physical property was measured by experiment.

This class contains either the DOI and/or the reference, but must contain at least one as the observable must have a source, even if it was measured in lab.

doi

The DOI for the source, preferred way to identify for source

Type

str or None, default None

reference

The long form description of the source if no DOI is available, or more information is needed or wanted.

Type

str

__init__(doi='', reference='')[source]

Constructs a new MeasurementSource object.

Parameters
  • doi (str or None, default None) – The DOI for the source, preferred way to identify for source

  • reference (str) – The long form description of the source if no DOI is available, or more information is needed or wanted.

Methods

__init__([doi, reference])

Constructs a new MeasurementSource object.

from_json(file_path)

Create this object from a JSON file.

json([file_path, format])

Creates a JSON representation of this class.

parse_json(string_contents)

Parses a typed json string into the corresponding class structure.

classmethod from_json(file_path)

Create this object from a JSON file.

Parameters

file_path (str) – The path to load the JSON from.

Returns

The parsed class.

Return type

cls

json(file_path=None, format=False)

Creates a JSON representation of this class.

Parameters
  • file_path (str, optional) – The (optional) file path to save the JSON file to.

  • format (bool) – Whether to format the JSON or not.

Returns

The JSON representation of this class.

Return type

str

classmethod parse_json(string_contents)

Parses a typed json string into the corresponding class structure.

Parameters

string_contents (str or bytes) – The typed json string.

Returns

The parsed class.

Return type

Any