stk.ConstructedMoleculeDatabase
- class stk.ConstructedMoleculeDatabase[source]
Bases:
object
Abstract base class for storing constructed molecules.
See also
MoleculeDatabase
If you need to store and retrieve
Molecule
instances.
Examples
Subclass Implementation
The source code of the subclasses, listed in
constructed_molecule_database
, can serve as good examples.Methods
Get the molecule with key from the database.
Get all entries in the database.
Put molecule into the database.
- get(key)[source]
Get the molecule with key from the database.
- get_all()[source]
Get all entries in the database.
- Yields:
ConstructedMolecule
– A molecule in the database.
- put(molecule)[source]
Put molecule into the database.
- Parameters:
molecule (
ConstructedMolecule
) – The molecule to place into the database.- Returns:
None
- Return type:
NoneType