FilterEntry

class openff.qcsubmit.datasets.FilterEntry(off_molecules=None, *, component, component_settings, component_provenance, molecules)[source]

A basic data class that contains information on components run in a workflow and the associated molecules which were removed by it.

Parameters:
__init__(off_molecules=None, **kwargs)[source]

Init the dataclass handling conversions of the molecule first.

Parameters:

off_molecules (List[Molecule]) –

Methods

__init__([off_molecules])

Init the dataclass handling conversions of the molecule first.

add_molecule(molecule)

Add a molecule to this filter.

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

component

component_settings

component_provenance

molecules

add_molecule(molecule)[source]

Add a molecule to this filter.

Parameters:

molecule (Molecule) –

Return type:

None