ChargeFilter

pydantic model openff.qcsubmit.workflow_components.ChargeFilter[source]

Filter molecules if their formal charge is not in the charges_to_include list or is in the charges_to_exclude list.

Show JSON schema
{
   "title": "ChargeFilter",
   "description": "Filter molecules if their formal charge is not in the `charges_to_include` list or is in the `charges_to_exclude` list.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "ChargeFilter",
         "enum": [
            "ChargeFilter"
         ],
         "type": "string"
      },
      "charges_to_include": {
         "title": "Charges To Include",
         "description": "The list of net molecule formal charges which are allowed in the dataset.This option is mutually exclusive with ``charges_to_exclude``.",
         "type": "array",
         "items": {
            "type": "integer"
         }
      },
      "charges_to_exclude": {
         "title": "Charges To Exclude",
         "description": "The list of net molecule formal charges which are to be removed from the dataset.This option is mutually exclusive with ``charges_to_include``.",
         "type": "array",
         "items": {
            "type": "integer"
         }
      }
   }
}

Config

  • allow_mutation: bool = True

  • validate_assignment: bool = True

Fields

  • charges_to_exclude (Optional[List[int]])

  • charges_to_include (Optional[List[int]])

  • type (Literal['ChargeFilter'])

field type: Literal['ChargeFilter'] = 'ChargeFilter'
Validated by

  • _validate_mutually_exclusive

field charges_to_include: Optional[List[int]] = None

The list of net molecule formal charges which are allowed in the dataset.This option is mutually exclusive with charges_to_exclude.

Validated by

  • _validate_mutually_exclusive

field charges_to_exclude: Optional[List[int]] = None

The list of net molecule formal charges which are to be removed from the dataset.This option is mutually exclusive with charges_to_include.

Validated by

  • _validate_mutually_exclusive

classmethod description()[source]

Returns a friendly description of the workflow component.

Return type

str

classmethod fail_reason()[source]

Returns a friendly description of why a molecule would fail to pass the component.

Return type

str

classmethod properties()[source]

Returns the runtime properties of the component such as parallel safe.

Return type

openff.qcsubmit.common_structures.ComponentProperties