Constructed Molecule Database

class 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(key)

Get the molecule with key from the database.

get_all()

Get all entries in the database.

put(molecule)

Put molecule into the database.

get(key)[source]

Get the molecule with key from the database.

Parameters

key (object) – The key of a molecule, which is to be returned from the database.

Returns

The molecule held in the database under key.

Return type

ConstructedMolecule

Raises

KeyError – If key is not found in 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