Source code for stk.molecular.key_makers.inchi_key



from __future__ import annotations

from ..molecules import Molecule
from .molecule import MoleculeKeyMaker
from .utilities import get_inchi_key

[docs]class InchiKey(MoleculeKeyMaker): """ Used to get the InChIKey of molecules. Examples: *Adding InChIKey to a Molecule's JSON* You want to use the InChIKey as part of a JSON representation of a molecule .. testcode:: adding-inchikey-to-a-molecules-json import stk jsonizer = stk.MoleculeJsonizer( key_makers=(stk.InchiKey(), ), ) # Get the JSON representation, including an InChIKey. json = jsonizer.to_json(stk.BuildingBlock('NCCN')) .. testcode:: adding-inchikey-to-a-molecules-json :hide: assert ( json['molecule']['InChIKey'] == 'PIICEJLVQHRZGT-UHFFFAOYSA-N' ) assert ( json['molecule']['InChIKey'] == 'PIICEJLVQHRZGT-UHFFFAOYSA-N' ) """
[docs] def __init__(self) -> None: """ Initialize an :class:`.InchiKey` instance. """ pass
[docs] def get_key_name(self) -> str: return "InChIKey"
[docs] def get_key(self, molecule: Molecule) -> str: return get_inchi_key(molecule)
def __str__(self) -> str: return repr(self) def __repr__(self) -> str: return "InchiKey()"