ConformerRMSDFilter
- pydantic model openff.qcsubmit.results.filters.ConformerRMSDFilter[source]
A filter which will retain up to a maximum number of conformers for each unique molecule (as determined by an entries InChI key) which are distinct to within a specified RMSD tolerance.
Notes
This filter will only be applied to basic and optimization datasets. Torsion drive datasets / entries will be skipped.
A greedy selection algorithm is used to select conformers which are most distinct in terms of their RMSD values.
Show JSON schema
{ "title": "ConformerRMSDFilter", "description": "A filter which will retain up to a maximum number of conformers for each unique\nmolecule (as determined by an entries InChI key) which are distinct to within a\nspecified RMSD tolerance.\n\nNotes:\n * This filter will only be applied to basic and optimization datasets.\n Torsion drive datasets / entries will be skipped.\n * A greedy selection algorithm is used to select conformers which are most\n distinct in terms of their RMSD values.", "type": "object", "properties": { "max_conformers": { "title": "Max Conformers", "description": "The maximum number of conformers to retain for each unique molecule.", "default": 10, "type": "integer" }, "rmsd_tolerance": { "title": "Rmsd Tolerance", "description": "The minimum RMSD [A] between two conformers for them to be considered distinct.", "default": 0.5, "type": "number" }, "heavy_atoms_only": { "title": "Heavy Atoms Only", "description": "Whether to only consider heavy atoms when computing the RMSD between two conformers.", "default": true, "type": "boolean" }, "check_automorphs": { "title": "Check Automorphs", "description": "Whether to consider automorphs when computing the RMSD between two conformers. Setting this option to ``True`` may slow down the filter considerably if ``heavy_atoms_only`` is set to ``False``.", "default": true, "type": "boolean" } } }
- field max_conformers: int = 10
The maximum number of conformers to retain for each unique molecule.
- field rmsd_tolerance: float = 0.5
The minimum RMSD [A] between two conformers for them to be considered distinct.
- field heavy_atoms_only: bool = True
Whether to only consider heavy atoms when computing the RMSD between two conformers.
- field check_automorphs: bool = True
Whether to consider automorphs when computing the RMSD between two conformers. Setting this option to
True
may slow down the filter considerably ifheavy_atoms_only
is set toFalse
.
- 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