psiresp.conformer.Conformer
- pydantic model psiresp.conformer.Conformer[source]
Class to manage one conformer of a molecule.
It must hold at least one orientation.
- field orientations: List[Orientation] = []
- field qcmol: qcel.models.Molecule [Required]
- generate_atom_combinations(n_combinations=None)
- get_hash()
- get_smarts_matches(smiles)
- qcmol_with_coordinates(coordinates, units='angstrom')
- to_smiles(mapped=True)
- property coordinates
- property n_atoms
- property n_orientations
- property rdmol