psiresp.conformer.ConformerGenerationOptions
- pydantic model psiresp.conformer.ConformerGenerationOptions[source]
Options for generating conformers
- Fields
- field energy_window: float = 30
Energy window (kcal/mol) within which to keep conformers. This is the range from the lowest energetic conformer
- field minimize: Optional[Literal['uff', 'mmff94']] = None
Whether to minimize geometries with the specified force field
- generate_coordinates(qcmol)[source]
Generate conformer coordinates in angstrom
- Parameters
qcmol (qcelemental.models.molecule.Molecule) –
- Return type
- get_hash()