from stk._internal.molecule import Molecule
from .molecule import MoleculeKeyMaker
from .utilities import get_smiles
[docs]
class Smiles(MoleculeKeyMaker):
"""
Used to get the SMILES of molecules.
Examples:
*Adding SMILES to a Molecule's JSON*
You want to use the isomeric, canonical SMILES from RDKit as
part of a JSON representation of a molecule
.. testcode:: adding-smiles-to-a-molecules-json
import stk
jsonizer = stk.MoleculeJsonizer(
key_makers=(stk.Smiles(), ),
)
# Get the JSON representation, including an SMILES.
json = jsonizer.to_json(stk.BuildingBlock('NCCN'))
.. testcode:: adding-smiles-to-a-molecules-json
:hide:
assert json['molecule']['SMILES'] == 'NCCN'
assert json['matrix']['SMILES'] == 'NCCN'
"""
def __init__(self) -> None:
return
[docs]
def get_key_name(self) -> str:
return "SMILES"
[docs]
def get_key(self, molecule: Molecule) -> str:
return get_smiles(molecule)
def __str__(self) -> str:
return repr(self)
def __repr__(self) -> str:
return "Smiles()"