ChargeFilter
- class openff.qcsubmit.results.filters.ChargeFilter(*, charges_to_include=None, charges_to_exclude=None)[source]
A filter which will only retain records if their formal charge matches allowed values or is not in the exclude list.
- Parameters
- 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.
apply
(result_collection)Apply this filter to a results collection, returning a new collection containing only the retained entries.
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
charges_to_include
charges_to_exclude
- apply(result_collection)
Apply this filter to a results collection, returning a new collection containing only the retained entries.
- Parameters
result_collection (openff.qcsubmit.results.filters.T) – The collection to apply the filter to.
- Returns
The collection containing only the retained entries.
- Return type
openff.qcsubmit.results.filters.T