Instant JChem a flexible chemical database system G

Instant. JChem: a flexible chemical database system G. Marcou and A. Varnek +Laboratoire d’infochimie, Université de Strasbourg, 4, rue Blaise Pascal, 67000 Strasbourg 1

Introduction § The goal is to present Instant. JChem for the storage and manipulation of chemical information 1. General presentation 2. Database search 3. Creation of a database from scratch

What is a database? § A database stores data in an ordered form on a precise subject. § A relational database stores information into tables which possess inter-references § A relational database management system (RDBMS) is a software that manages relational databases § Instant. JChem is not a database and is not an RDBMS.

What is Instant. JChem? § Instant. JChem is a friendly interface between a RDBMS, chemical information and the user. User RDBMS Chemical Information

Organization of Instant. JChem § Everything is organized in Projects that are the top nodes of trees.

What can be stored Type Description Standard table Integer Long integer: 232 = 4294967296 Text User can specify widths of text fields as large as needed. Real double-precision Date Allows to store dates. Boolean Value is True or False List (Standard) To store a list of database items JChem table Chemical terms A list of functions evaluated on chemical structures: log. D, p. Ka, tautomers, . . . Structure Chemical structure, automatically created with a Jchem table

Content of the tutorial § Create a project and schema § Import data § Search by substructure, superstructure, similarity, and exact match § Search by keyword § Combining queries and result lists § Export query results § Create a new database § Create a relation between tables

Conclusion § Instant. JChem allows one to manage and access chemical databases § During the short courses, another kind of database will be used regularly: MOE databases