atomlite.Molecule

class atomlite.Molecule

A JSON molecule.

Attributes

atomic_numbers	Atomic numbers of atoms in the molecule.
atom_charges	Charges of atoms in the molecule.
bonds	Bonds of the molecule.
dative_bonds	Dative bonds of the molecule.
aromatic_bonds	Aromatic bonds of the molecule.
conformers	Conformers of the molecule.

aromatic_bonds: NotRequired[AromaticBonds]

Aromatic bonds of the molecule.

atom_charges: NotRequired[list[int]]

Charges of atoms in the molecule.

atomic_numbers: list[int]

Atomic numbers of atoms in the molecule.

bonds: NotRequired[Bonds]

Bonds of the molecule.

conformers: NotRequired[list[list[list[float]]]]

Conformers of the molecule.

dative_bonds: NotRequired[Bonds]

Dative bonds of the molecule.