CAPTURING CHEMICAL-STRUCTURE INFORMATION IN A RELATIONAL DATABASE SYSTEM - THE CHEMICAL SOFTWARE COMPONENT APPROACH

This paper proposes an approach to the design of chemical structure da tabases in which a chemical software component is integrated into an e xtensible general-purpose relational database system. It is argued tha t this approach can be used to create chemical databases that encompas s the complete range of structure storage, retrieval, and analysis cap abilities normally expected in a traditional chemical database system while taking advantage of the superior general-purpose database featur es provided by relational database systems. The design and implementat ion of a full-featured chemical structure software component and its i ntegration into the Microsoft Access relational database system are di scussed. User experiences with this approach at Upjohn are reviewed. T he chemical structure component described in the paper is included as downloadable supporting information.