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"
      }
   }
}

Fields

method (Literal['baker-hubbard'])

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