HydrogenBondFilter
- pydantic model openff.qcsubmit.results.filters.HydrogenBondFilter[source]
A filter which will remove or retain records which were computed for molecules which match specific SMARTS patterns.
Notes
For
BasicResultCollection
objects the single conformer associated with each result record will be checked for hydrogen bonds.For
OptimizationResultCollection
objects the minimum energy conformer associated with each optimization record will be checked for hydrogen bonds.For
TorsionDriveResultCollection
objects the minimum energy conformer at each grid angle will be checked for hydrogen bonds.
Show JSON schema
{ "title": "HydrogenBondFilter", "description": "A filter which will remove or retain records which were computed for molecules\nwhich match specific SMARTS patterns.\n\nNotes:\n * For ``BasicResultCollection`` objects the single conformer associated with\n each result record will be checked for hydrogen bonds.\n * For ``OptimizationResultCollection`` objects the minimum energy conformer\n associated with each optimization record will be checked for hydrogen bonds.\n * For ``TorsionDriveResultCollection`` objects the minimum energy conformer\n at each grid angle will be checked for hydrogen bonds.", "type": "object", "properties": { "method": { "title": "Method", "description": "The method to use to detect any hydrogen bonds.", "default": "baker-hubbard", "enum": [ "baker-hubbard" ], "type": "string" } } }
- field method: Literal['baker-hubbard'] = 'baker-hubbard'
The method to use to detect any hydrogen bonds.
- apply(result_collection)
Apply this filter to a results collection, returning a new collection containing only the retained entries.
- Parameters
result_collection (openff.qcsubmit.results.filters.T) – The collection to apply the filter to.
- Returns
The collection containing only the retained entries.
- Return type
openff.qcsubmit.results.filters.T