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 type: Literal['RMSDCutoffConformerFilter'] = '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: 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