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 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
- classmethod fail_reason()[source]
Returns a friendly description of why a molecule would fail to pass the component.
- Return type
- classmethod properties()[source]
Returns the runtime properties of the component such as parallel safe.