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InstantJChem: 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 InstantJChem 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 InstantJChem is not a database and is not an RDBMS. What is InstantJChem? InstantJChem is a friendly interface between a RDBMS, chemical information and the user. User RDBMS Chemical Information Organization of InstantJChem 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 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: logD, pKa, 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 InstantJChem allows one to manage and access chemical databases During the short courses, another kind of database will be used regularly: MOE databases