CoverageFilter

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

Filters molecules based on the requested force field parameter ids.

Note

  • The options allowed_ids and filtered_ids are mutually exclusive.

Show JSON schema
{
   "title": "CoverageFilter",
   "description": "Filters molecules based on the requested force field parameter ids.\n\nNote:\n    * The options ``allowed_ids`` and ``filtered_ids`` are mutually exclusive.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "CoverageFilter",
         "enum": [
            "CoverageFilter"
         ],
         "type": "string"
      },
      "allowed_ids": {
         "title": "Allowed Ids",
         "description": "The SMIRKS parameter ids of the parameters which are allowed to be exercised by the molecules. Molecules should use at least one of these ids to be passed by the component.",
         "type": "array",
         "items": {
            "type": "string"
         },
         "uniqueItems": true
      },
      "filtered_ids": {
         "title": "Filtered Ids",
         "description": "The SMIRKS parameter ids of the parameters which are not allowed to be exercised by the molecules.",
         "type": "array",
         "items": {
            "type": "string"
         },
         "uniqueItems": true
      },
      "forcefield": {
         "title": "Forcefield",
         "description": "The name of the force field which we want to filter against.",
         "default": "openff_unconstrained-1.0.0.offxml",
         "type": "string"
      }
   }
}

Config

  • allow_mutation: bool = True

  • validate_assignment: bool = True

Fields

  • allowed_ids (Optional[Set[str]])

  • filtered_ids (Optional[Set[str]])

  • forcefield (str)

  • type (Literal['CoverageFilter'])

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

  • _validate_mutually_exclusive

field allowed_ids: Optional[Set[str]] = None

The SMIRKS parameter ids of the parameters which are allowed to be exercised by the molecules. Molecules should use at least one of these ids to be passed by the component.

Validated by

  • _validate_mutually_exclusive

field filtered_ids: Optional[Set[str]] = None

The SMIRKS parameter ids of the parameters which are not allowed to be exercised by the molecules.

Validated by

  • _validate_mutually_exclusive

field forcefield: str = 'openff_unconstrained-1.0.0.offxml'

The name of the force field which we want to filter against.

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

provenance(toolkit_registry)[source]

Generate version information for all of the software used during the running of this component.

Returns

A dictionary of all of the software used in the component along wither their version numbers.

Parameters

toolkit_registry (openff.toolkit.utils.toolkit_registry.ToolkitRegistry) –

Return type

Dict