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 keep_original_conformer: bool = True

Whether to keep the original conformer in the molecule

field minimize: Optional[Literal['uff', 'mmff94']] = None

Whether to minimize geometries with the specified force field

field n_conformer_pool: int = 4000

Number of initial conformers to generate

field n_max_conformers: int = 0

Maximum number of conformers to keep

field rms_tolerance: float = 0.05

RMS tolerance for pruning conformers

generate_coordinates(qcmol)[source]

Generate conformer coordinates in angstrom

Parameters

qcmol (qcelemental.models.molecule.Molecule) –

Return type

numpy.ndarray

get_hash()