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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. Introduction. The goal is to present InstantJChem for the storage and manipulation of chemical information

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InstantJChem: a flexible chemical database system

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  1. InstantJChem: a flexible chemical database system G. Marcou and A. Varnek +Laboratoire d’infochimie, Université de Strasbourg, 4, rue Blaise Pascal, 67000 Strasbourg

  2. Introduction • The goal is to present InstantJChem for the storage and manipulation of chemical information • General presentation • Database search • Creation of a database from scratch

  3. 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.

  4. What is InstantJChem? • InstantJChem is a friendly interface between a RDBMS, chemical information and the user. User RDBMS Chemical Information

  5. Organization of InstantJChem • Everything is organized in Projects that are the top nodes of trees.

  6. What can be stored

  7. 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

  8. Conclusion • InstantJChem allows one to manage and access chemical databases • During the short courses, another kind of database will be used regularly: MOE databases

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