psiresp.conformer.Conformer

pydantic model psiresp.conformer.Conformer[source]

Class to manage one conformer of a molecule.

It must hold at least one orientation.

Fields
field is_optimized: bool = False
field orientations: List[psiresp.orientation.Orientation] = []
field qcmol: qcel.models.Molecule [Required]
add_orientation_with_coordinates(coordinates, units='angstrom')[source]
generate_atom_combinations(n_combinations=None)
get_hash()
get_smarts_matches(smiles)
qcmol_with_coordinates(coordinates, units='angstrom')
set_optimized_geometry(coordinates, units='bohr')[source]
to_smiles(mapped=True)
property coordinates
property n_atoms
property n_orientations
property rdmol