MoleculeInfo# class MoleculeInfo(symbols, coords, multiplicity=1, charge=0, units=DistanceUnit.ANGSTROM, masses=None)[source]# Bases: object A dataclass storing molecule information. Attributes charge: int = 0# The total charge of the molecule. masses: Sequence[float] | None = None# The sequence of masses for all atoms part of the molecule. multiplicity: int = 1# The multiplicity of the molecule (= 2 * spin + 1). units: DistanceUnit = 'Angstrom'# The distance unit in which the XYZ coordinates are stored. symbols: Sequence[str]# The ordered sequence of atoms which make up this molecule. coords: Sequence[tuple[float, float, float]]# The XYZ coordinates of the atoms. Methods