OptimizationResult

class openff.qcsubmit.results.OptimizationResult(*, type='optimization', record_id, cmiles, inchi_key)[source]

A class which stores a reference to, and allows the retrieval of, data from a single optimization result record stored in a QCFractal instance.

Parameters

  • type (Literal['optimization']) –

  • record_id (int) –

  • cmiles (str) –

  • inchi_key (str) –

Return type

None

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

Raises ValidationError if the input data cannot be parsed to form a valid model.

Parameters

data (Any) –

Return type

None

Methods

__init__(**data)

Create a new model by parsing and validating input data from keyword arguments.

construct([_fields_set])

Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.

copy(*[, include, exclude, update, deep])

Duplicate a model, optionally choose which fields to include, exclude and change.

dict(*[, include, exclude, by_alias, ...])

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

from_orm(obj)

json(*[, include, exclude, by_alias, ...])

Generate a JSON representation of the model, include and exclude arguments as per dict().

parse_file(path, *[, content_type, ...])

parse_obj(obj)

parse_raw(b, *[, content_type, encoding, ...])

schema([by_alias, ref_template])

schema_json(*[, by_alias, ref_template])

update_forward_refs(**localns)

Try to update ForwardRefs on fields based on this Model, globalns and localns.

validate(value)

Attributes

molecule

Returns an OpenFF molecule object created from this records CMILES which is in the correct order to align with the QCArchive records.

type

property molecule: openff.toolkit.topology.molecule.Molecule

Returns an OpenFF molecule object created from this records CMILES which is in the correct order to align with the QCArchive records.