Transcript InstantJChem: a flexible chemical database system

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