psiresp.conformer.Conformer

pydantic model psiresp.conformer.Conformer

Class to manage one conformer of a molecule.

It must hold at least one orientation.

Fields

• is_optimized (bool)

• orientations (List[psiresp.orientation.Orientation])

field is_optimized: bool = False

field orientations: List[psiresp.orientation.Orientation] = []

add_orientation_with_coordinates(coordinates, units='angstrom')

set_optimized_geometry(coordinates, units='bohr')

property n_orientations