OpenFF QCSubmit documentation

MolecularWeightFilter

pydantic model openff.qcsubmit.workflow_components.MolecularWeightFilter

Filters molecules based on the minimum and maximum allowed molecular weights.

Show JSON schema

{
   "title": "MolecularWeightFilter",
   "description": "Filters molecules based on the minimum and maximum allowed molecular weights.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "MolecularWeightFilter",
         "enum": [
            "MolecularWeightFilter"
         ],
         "type": "string"
      },
      "minimum_weight": {
         "title": "Minimum Weight",
         "description": "The minimum allowed molecule weight  default value taken from the openeye blockbuster filter",
         "default": 130,
         "type": "integer"
      },
      "maximum_weight": {
         "title": "Maximum Weight",
         "description": "The maximum allow molecule weight, default taken from the openeye blockbuster filter.",
         "default": 781,
         "type": "integer"
      }
   }
}

Config

• allow_mutation: bool = True

• validate_assignment: bool = True

Fields

• maximum_weight (int)

• minimum_weight (int)

• type (Literal['MolecularWeightFilter'])

field type: Literal['MolecularWeightFilter'] = 'MolecularWeightFilter'

field minimum_weight: int = 130

The minimum allowed molecule weight default value taken from the openeye blockbuster filter

field maximum_weight: int = 781

The maximum allow molecule weight, default taken from the openeye blockbuster filter.

classmethod description()

Returns a friendly description of the workflow component.

Return type

str

classmethod fail_reason()

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

Return type

str

classmethod properties()

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

Return type

openff.qcsubmit.common_structures.ComponentProperties