atomlite.Molecule¶

class atomlite.Molecule[source]¶

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: AromaticBonds¶: Aromatic bonds of the molecule.

atom_charges: list[int]¶: Charges of atoms in the molecule.

atomic_numbers: list[int]¶: Atomic numbers of atoms in the molecule.

bonds: Bonds¶: Bonds of the molecule.

conformers: list[list[list[float]]]¶: Conformers of the molecule.

dative_bonds: Bonds¶: Dative bonds of the molecule.