Database setup

Depending on the database backend, some configuration steps may be required before a chemical database is created.

postgresql-rdkit

The RDKit extension for PostgreSQL must be installed. Please refer to the RDKit wiki for detailed instructions.

creation of a chemical database template

# Creating the template database.
$ createdb -E UTF8 template_rdkit
# Allows non-superusers the ability to create from this template
$ psql -d postgres -c "UPDATE pg_database SET datistemplate='true' WHERE datname='template_rdkit';"
# Loading the RDKit cartridge
$ psql -d template_rdkit -f `pg_config --sharedir`/contrib/rdkit.sql

creation of the database

$ createdb -T template_rdkit my_chem_db