RMSDCutoffConformerFilter
- pydantic model openff.qcsubmit.workflow_components.RMSDCutoffConformerFilter[source]
Prunes conformers from a molecule that are less than a specified RMSD from all other conformers
Show JSON schema
{ "title": "RMSDCutoffConformerFilter", "description": "Prunes conformers from a molecule that are less than a specified RMSD from\nall other conformers", "type": "object", "properties": { "type": { "title": "Type", "default": "RMSDCutoffConformerFilter", "enum": [ "RMSDCutoffConformerFilter" ], "type": "string" }, "cutoff": { "title": "Cutoff", "description": "The RMSD cut off in angstroms.", "default": -1.0, "type": "number" } } }
- Config
allow_mutation: bool = True
validate_assignment: bool = True
- Fields
cutoff (float)
type (Literal['RMSDCutoffConformerFilter'])
- field cutoff: float = -1.0
The RMSD cut off in angstroms.
- 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.