WBOFragmenter

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

Fragment molecules using the WBO fragmenter class of the fragmenter module. For more information see <https://github.com/openforcefield/fragmenter>.

Show JSON schema
{
   "title": "WBOFragmenter",
   "description": "Fragment molecules using the WBO fragmenter class of the fragmenter module.\nFor more information see <https://github.com/openforcefield/fragmenter>.",
   "type": "object",
   "properties": {
      "type": {
         "title": "Type",
         "default": "WBOFragmenter",
         "enum": [
            "WBOFragmenter"
         ],
         "type": "string"
      },
      "threshold": {
         "title": "Threshold",
         "description": "The WBO error threshold between the parent and the fragment value, the fragmentation will stop when the difference between the fragment and parent is less than this value.",
         "default": 0.03,
         "type": "number"
      },
      "keep_non_rotor_ring_substituents": {
         "title": "Keep Non Rotor Ring Substituents",
         "description": "If any non rotor ring substituents should be kept during the fragmentation resulting in smaller fragments when `False`.",
         "default": false,
         "type": "boolean"
      },
      "heuristic": {
         "title": "Heuristic",
         "description": "The path fragmenter should take when fragment needs to be grown out. The options are ``['wbo', 'path_length']``.",
         "default": "path_length",
         "enum": [
            "path_length",
            "wbo"
         ],
         "type": "string"
      }
   }
}

Config
  • allow_mutation: bool = True

  • validate_assignment: bool = True

Fields
  • heuristic (Literal['path_length', 'wbo'])

  • keep_non_rotor_ring_substituents (bool)

  • threshold (float)

  • type (Literal['WBOFragmenter'])

field type: Literal['WBOFragmenter'] = 'WBOFragmenter'
field threshold: float = 0.03

The WBO error threshold between the parent and the fragment value, the fragmentation will stop when the difference between the fragment and parent is less than this value.

field keep_non_rotor_ring_substituents: bool = False

If any non rotor ring substituents should be kept during the fragmentation resulting in smaller fragments when False.

field heuristic: Literal['path_length', 'wbo'] = 'path_length'

The path fragmenter should take when fragment needs to be grown out. The options are ['wbo', 'path_length'].

classmethod description()[source]

Returns a friendly description of the workflow component.

Return type

str