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"
         }
      }
   }
}

Fields

charges_to_exclude (Optional[List[int]])
charges_to_include (Optional[List[int]])

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