Project configuration and management

Django projects integrating the functionalities provided by django_rdkit should configure their settings to use the PostgreSQL database backend:

    'default': {
        'ENGINE': 'django.db.backends.postgresql_psycopg2',
        # [...],

Two additional operations are then to be performed on the database in order to use the RDKit cartridge.

Firstly, it is necessary to have the cartidge installed in the configured database. This operation corresponds to executing the following SQL statement:


One simple way to integrate this operation within a django project consists in installing the django_rdkit package as a django application:

    # [...]

A migration will be this way automatically included in the database configuration, ensuring that that the RDKit extension is created (please note that creating an extension requires database superuser privileges).

Moreover, efficient execution of structure and similarity searches requires the creation of an additional GiST index:

CREATE INDEX index_name ON table_name USING GIST (column_name);

The creation of this custom index is also supported with a migration operation. Users should include this operation in the implementation of a custom migration for the fields that may require it.

Migration Operations

class django_rdkit.operations.RDKitExtension

An Operation subclass that will install the RDKit cartridge (install django_rdkit as a django application to include a migration that wraps this operation).

class django_rdkit.operations.GiSTIndex(model_name, name, index_name=None)

An Operation subclass that wraps the management of a GiST index for field name of model model_name. The optional index_name parameter allows customizing the name of the created index.