InstantJChem: a flexible chemical database system
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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