ConnectivityFilter
- pydantic model openff.qcsubmit.results.filters.ConnectivityFilter[source]
A filter which will remove records whose corresponding molecules changed their connectivity during the computation, e.g. a proton transfer occurred.
The connectivity will be percived from the ‘final’ conformer (see the Notes section) using the
qcelemental.molutil.guess_connectivity
function.Notes
For
BasicResultCollection
objects no filtering will occur.For
OptimizationResultCollection
objects the molecules final connectivity will be perceived using the minimum energy conformer.For
TorsionDriveResultCollection
objects the connectivty will be will be perceived using the minimum energy conformer conformer at each grid angle.
Show JSON schema
{ "title": "ConnectivityFilter", "description": "A filter which will remove records whose corresponding molecules changed their\nconnectivity during the computation, e.g. a proton transfer occurred.\n\nThe connectivity will be percived from the 'final' conformer (see the Notes section)\nusing the ``qcelemental.molutil.guess_connectivity`` function.\n\nNotes:\n * For ``BasicResultCollection`` objects no filtering will occur.\n * For ``OptimizationResultCollection`` objects the molecules final connectivity\n will be perceived using the minimum energy conformer.\n * For ``TorsionDriveResultCollection`` objects the connectivty will be\n will be perceived using the minimum energy conformer conformer at each grid\n angle.", "type": "object", "properties": { "tolerance": { "title": "Tolerance", "description": "Tunes the covalent radii metric safety factor.", "default": 1.2, "type": "number" } } }
- Fields
- field tolerance: float = 1.2
Tunes the covalent radii metric safety factor.
- 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