DatasetEntry

class openff.qcsubmit.datasets.DatasetEntry(off_molecule=None, *, index, initial_molecules, attributes, extras={}, keywords={})[source]

A basic data class to construct the datasets which holds any information about the molecule and options used in the qcarchive calculation.

Note

  • extras are passed into the qcelemental.models.Molecule on creation.

  • any extras that should passed to the calculation like extra constrains should be passed to keywords.

Parameters
Return type

None

__init__(off_molecule=None, **kwargs)[source]

Init the dataclass handling conversions of the molecule first. This is needed to make sure the extras are passed into the qcschema molecule.

Parameters

off_molecule (Optional[openff.toolkit.topology.molecule.Molecule]) –

Methods

__init__([off_molecule])

Init the dataclass handling conversions of the molecule first.

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)

get_off_molecule([include_conformers])

Build and openforcefield.topology.Molecule representation of the input molecule.

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

index

initial_molecules

attributes

extras

keywords

get_off_molecule(include_conformers=True)[source]

Build and openforcefield.topology.Molecule representation of the input molecule.

Parameters

include_conformers (bool) – If True all of the input conformers are included else they are dropped.

Return type

openff.toolkit.topology.molecule.Molecule