Package for handling QSAR data.

A dump of the database is available from GitHub Large File Storage. To get it, install git-lfs from packagecloud.io.

Create a postgresql database called qsardb (this will require being run as a superuser. By default, the postgres user):

createuser qsar
createdb qsardb --owner qsar

Migrate:

alembic upgrade head

Set up a ChEMBL postresql database.
Then grant SELECT privileges for the qsar user:

psql chembl_{version} -c'GRANT SELECT ON ALL TABLES IN SCHEMA public TO qsar;'

Finally, use the ChEMBL loader script:

python -m qsardb.data.chembl