SMILES

Bases: 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

import stk

jsonizer = stk.MoleculeJsonizer(
    key_makers=(stk.Smiles(), ),
)
# Get the JSON representation, including an SMILES.
json = jsonizer.to_json(stk.BuildingBlock('NCCN'))

Methods

`get_key`(molecule)	Get the key of molecule.
`get_key_name`()	Get the name of the key.

__init__()[source]: Initialize a Smiles instance.

get_key(molecule)[source]

Get the key of molecule.

Parameters:: molecule (Molecule) – The molecule for which a key is needed.
Return type:: str
Returns:: The key of molecule.

get_key_name()[source]

Get the name of the key.

Return type:: str
Returns:: The name of the key.