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