ChargeFilter
- pydantic model openff.qcsubmit.results.filters.ChargeFilter[source]
A filter which will only retain records if their formal charge matches allowed values or is not in the exclude list.
Show JSON schema
{ "title": "ChargeFilter", "description": "A filter which will only retain records if their formal charge matches allowed values or is not in the\nexclude list.", "type": "object", "properties": { "charges_to_include": { "title": "Charges To Include", "description": "Only molecules with a net formal charge in this list will be kept. This option is mutually exclusive with ``charges_to_exclude``.", "type": "array", "items": { "type": "integer" } }, "charges_to_exclude": { "title": "Charges To Exclude", "description": "Any molecules with a net formal charge which matches any of these values will be removed. This option is mutually exclusive with ``charges_to_include``.", "type": "array", "items": { "type": "integer" } } } }
- field charges_to_include: Optional[List[int]] = None
Only molecules with a net formal charge in this list will be kept. This option is mutually exclusive with
charges_to_exclude
.- Validated by
_validate_mutually_exclusive
- field charges_to_exclude: Optional[List[int]] = None
Any molecules with a net formal charge which matches any of these values will be removed. This option is mutually exclusive with
charges_to_include
.- Validated by
_validate_mutually_exclusive
- 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