OpenFF QCSubmit documentation

ConformerRMSDFilter

pydantic model openff.qcsubmit.results.filters.ConformerRMSDFilter

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"
      }
   }
}

Fields

• check_automorphs (bool)

• heavy_atoms_only (bool)

• max_conformers (int)

• rmsd_tolerance (float)

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 if heavy_atoms_only is set to False.