Development of a chemical structure database system with Django and RDKit database cartridge

Abstract

A chemical structure database is an essential tool to store and retrieve chemical information. For a long term, enormous cost for purchasing and developing prevent academic organization from utilizing chemical structure database systems in house. Although an academic licensing of commercial software and development of open-source software for chemical structure database partially solve the difficulties, problems with the developing cost still remains. In this decade, agile software development grabs attention in the software development community. To develop chemical structure database system in an agile way, we try to develop the system with Django, a Python-based web framework and RDKit database cartridge, an add-on of PostgreSQL for chemical structure search. Two undergraduate students in school of pharmacy with no programming experience can develop a chemical structure retrieve web service within several months. It shows this combination is a useful tool for developing chemical structure database systems.