OpenFF QCSubmit documentation

openff-qcsubmit

FilterEntry

pydantic model openff.qcsubmit.datasets.FilterEntry

A basic data class that contains information on components run in a workflow and the associated molecules which were removed by it.

Show JSON schema

{
   "title": "FilterEntry",
   "description": "A basic data class that contains information on components run in a workflow and the associated molecules which were\nremoved by it.",
   "type": "object",
   "properties": {
      "component": {
         "title": "Component",
         "description": "The name of the component ran, this should be one of the components registered with qcsubmit.",
         "type": "string"
      },
      "component_settings": {
         "title": "Component Settings",
         "description": "The run time settings of the component used to filter the molecules.",
         "type": "object"
      },
      "component_provenance": {
         "title": "Component Provenance",
         "description": "A dictionary of the version information of all dependencies of the component.",
         "type": "object",
         "additionalProperties": {
            "type": "string"
         }
      },
      "molecules": {
         "title": "Molecules",
         "type": "array",
         "items": {
            "type": "string"
         }
      }
   },
   "required": [
      "component",
      "component_settings",
      "component_provenance",
      "molecules"
   ]
}

Config

• allow_mutation: bool = True

• arbitrary_types_allowed: bool = True

• json_encoders: dict = {<class ‘numpy.ndarray’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9e5f380>, <enum ‘Enum’>: <function DatasetConfig.Config.<lambda> at 0x7f2da9ea5bc0>}

• validate_assignment: bool = True

Fields

• component (str)

• component_provenance (Dict[str, str])

• component_settings (Dict[str, Any])

• molecules (List[str])

field component: str [Required]

The name of the component ran, this should be one of the components registered with qcsubmit.

field component_settings: Dict[str, Any] [Required]

The run time settings of the component used to filter the molecules.

field component_provenance: Dict[str, str] [Required]

A dictionary of the version information of all dependencies of the component.

field molecules: List[str] [Required]

add_molecule(molecule)

Add a molecule to this filter.

Parameters

molecule (openff.toolkit.topology.molecule.Molecule) –

Return type

None