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