EuroMUG '04 -- 4 - 5 Nov, 2004

Building a Comprehensive Chemical Supplier Catalogue - Technical Challenges

Craig James
Modgraph Consultants Ltd


A catalogue that combines data from dozens or hundreds of chemical suppliers falls somewhere between a traditional cheminformatics system and a "full-strength" chemical registry system. Registry issues such as normalization of chemistry (charge, salts, chirality, etc.) must be solved, and database-schema design issues, such as the parent / version / sample hierarchy of a registration system, must be considered. However, many of the most difficult issues from a registration system, such as auditing, security and managing amendments, are not required or are greatly simplified. In addition, two other important elements are required: An effective loader that can handle the wide variety of data provided by suppliers on CD or the Internet, and a graphical user interface suitable for end users to search the database, create reagent lists, and generate purchase orders.

We will discuss the Modgraph Chemical Supplier Catalogue system and each of these three core elements: The database schema, the loader system, and the Rene web-based GUI.

Presentation slides:

Daylight Chemical Information Systems, Inc.