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 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
- 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.