chemaxon

This is the Chemaxon Python API's main package.

Version: 26.1.0

User documentation is available at: https://docs.chemaxon.com/latest/python-api_index.html.

Jupyter notebook examples are available at: https://github.com/ChemAxon/python-examples

@dataclass(frozen=True)
class Molecule:

You can create Molecule by importing with functions from the chemaxon.io module.

Note: That is also the strongly recommended way to do this, instead of direct construction of this class.

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

tuple of atoms in the molecule

bonds: tuple

tuple of bonds 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

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

Set a property value of the molecule by key

def get_property_dict(self) -> dict[str, str | int | float | bool | list[int] | list[float]]:

Get a copy of the molecule properties as a dictionary

@dataclass(frozen=True)
class Atom:

Class representing atoms in a molecule

Atom( symbol: str, atomic_number: int, mass_number: int, mapping: int, bonds: tuple[Bond])
symbol: str

Atom symbol

atomic_number: int

Atomic number

mass_number: int

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

mapping: int

Atom mapping

bonds: tuple[Bond]

Bonds of the atom

@dataclass(frozen=True)
class Bond:

Class representing bonds in a molecule

Bond(type: int, atom_indices: tuple[int])
type: int

The bond type

atom_indices: tuple[int]

Indices of the two atoms connected by this bond inside a Molecule object

def licenses() -> list:

The imported Chemaxon licenses

Returns

list - The list of available licenses