EnumerateTautomers

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

Enumerate the tautomers of a molecule using the backend toolkits through the OFFTK.

Show JSON schema

{
   "title": "EnumerateTautomers",
   "description": "Enumerate the tautomers of a molecule using the backend toolkits through the OFFTK.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "EnumerateTautomers",
         "enum": [
            "EnumerateTautomers"
         ],
         "type": "string"
      },
      "max_tautomers": {
         "title": "Max Tautomers",
         "description": "The maximum number of tautomers that should be generated.",
         "default": 20,
         "type": "integer"
      }
   }
}

Config

allow_mutation: bool = True
validate_assignment: bool = True

Fields

max_tautomers (int)
type (Literal['EnumerateTautomers'])

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

field max_tautomers: int = 20: The maximum number of tautomers that should be generated.

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