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" }, "target_torsion_smarts": { "title": "Target Torsion Smarts", "description": "The list of SMARTS patterns used to identify central target bonds to fragment around. By default this is any single non-termial bond.", "type": "array", "items": { "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'])
- Validators
check_environments»target_torsion_smarts
- 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.