stk.Inchi
- class stk.Inchi[source]
Bases:
MoleculeKeyMaker
Used to get the InChI of molecules.
Examples
Adding InChI to a Molecule’s JSON
You want to use the InChI as part of a JSON representation of a molecule
import stk jsonizer = stk.MoleculeJsonizer( key_makers=(stk.Inchi(), ), ) building_block = stk.BuildingBlock('NCCN') # Get the JSON representation, including an InChI. json = jsonizer.to_json(building_block)
- Parameters:
key_name – The name of the key.
get_key – 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 the key of molecule.
Get the name of the key.