Source code for stk.molecular.key_makers.smiles



from __future__ import annotations

from ..molecules 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' """
[docs] def __init__(self) -> None: """ Initialize a :class:`.Smiles` instance. """ pass
[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()"