OpenFF QCSubmit documentation

HydrogenBondFilter

pydantic model openff.qcsubmit.results.filters.HydrogenBondFilter

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.