stk.MoleculeKeyMaker

class stk.MoleculeKeyMaker(key_name, get_key)[source]

Bases: object

An abstract base class for making Molecule keys.

Keys are used in stk to determine if two molecules are duplicates of each other.

Notes

You might notice that the public methods of this abstract base class are implemented. This is purely for convenience when implementing subclasses. The implemented public methods are simply default implementations, which can be safely ignored or overridden, when implementing subclasses.

Examples

Creating a New Key Maker Directly

Apart from using the subclasses provided, a MoleculeKeyMaker can be used directly , if you don’t feel like writing a subclass

import stk

# Create a MoleculeKeyMaker instance with a custom get_key
# method.
get_num_atoms = stk.MoleculeKeyMaker(
    key_name='num_atoms',
    get_key=lambda molecule: str(molecule.get_num_atoms()),
)

# Use the MoleculeKeyMaker instance.
jsonizer = stk.MoleculeJsonizer(
    key_makers=(get_num_atoms, ),
)
# Get the JSON representation of a molecule.
json = jsonizer.to_json(stk.BuildingBlock('NCCN'))

Parameters:

key_name (str) – The name of the key.
get_key (Callable[[Molecule], str]) – Takes a single parameter, molecule, and returns the key to use for that molecule. The value passed to the parameter must be a Molecule instance.

Methods

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

get_key(molecule)[source]

Get the key of molecule.

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

get_key_name()[source]

Get the name of the key.

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