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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

Introduction The goal is to present InstantJChem for the

storage and manipulation of chemical information

1. General presentation2. Database search3. 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 storedType Description

Standard tableInteger 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