chemaxon.molecule

@dataclass(frozen=True)
class Molecule:

You can create Molecule by importing with chemaxon.io.importer.import_mol function

Molecule( _source: str, _format: str, _to_svg: Callable, bonds: tuple, atoms: tuple, _native_handle: ctypes.c_long, _to_str: Callable, _properties: dict[str, chemaxon.molecule._Property])
bonds: tuple

tuple of bonds in the molecule

atoms: tuple

tuple of atoms in the molecule

def get_property( self, key: str) -> str | int | float | bool | list[int] | list[float] | None:

Get a property value of the molecule by key

def set_property( self, key: str, value: bool | int | float | str | list[int] | list[float]):

Set a property value of the molecule by key

def get_property_dict(self) -> dict[str, chemaxon.molecule._Property]:

Get a copy of the molecule properties as a dictionary

@dataclass(frozen=True)
class Atom:

Class representing atoms in a molecule

Atom( symbol: str, atom_number: int, mass_number: int, mapping: int, bonds: tuple)
symbol: str

Atom symbol

atom_number: int

Atomic number

mass_number: int

Mass number of the atom. 0 - if mixture of isotopes

mapping: int

Atom mapping

bonds: tuple

Bonds of the atom

@dataclass(frozen=True)
class Bond:

Class representing bonds in a molecule

Bond(type: int, atoms: tuple)
type: int

The bond type

atoms: tuple

Indexes of the two atoms connected by this bond