EnumerateProtomers
- pydantic model openff.qcsubmit.workflow_components.EnumerateProtomers[source]
Enumerate the formal charges of the input molecule using the backend toolkits through the OFFTK.
Important
Only Openeye is supported so far.
Show JSON schema
{ "title": "EnumerateProtomers", "description": "Enumerate the formal charges of the input molecule using the backend toolkits through the OFFTK.\n\nImportant:\n Only Openeye is supported so far.", "type": "object", "properties": { "type": { "title": "Type", "default": "EnumerateProtomers", "enum": [ "EnumerateProtomers" ], "type": "string" }, "max_states": { "title": "Max States", "description": "The maximum number of states that should be generated.", "default": 10, "type": "integer" } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
max_states (int)
type (Literal['EnumerateProtomers'])
- field max_states: int = 10
The maximum number of states that should be generated.
- classmethod is_available()[source]
Check if any of the requested backend toolkits can be used.
- Return type
- 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.