InstantJChem: a flexible chemical database system
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Transcript of 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
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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
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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.
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What is InstantJChem? InstantJChem is a friendly interface between a
RDBMS, chemical information and the user.
User
RDBMS
Chemical Information
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Organization of InstantJChem Everything is organized in Projects that are the top
nodes of trees.
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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
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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
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Conclusion InstantJChem allows one to manage and access
chemical databases During the short courses, another kind of database
will be used regularly: MOE databases