MyMolDB: A micromolecular database solution with open source and free components

Background: To manage chemical structures in small laboratories is one of the important daily tasks. Few solutions are available on the internet, and most of them are closed source applications. The open‐source applications typically have limited capability and basic cheminformatics functionalities....

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Bibliographic Details
Published in:Journal of computational chemistry 2011-10, Vol.32 (13), p.2942-2948
Main Authors: Xia, Bing, Tai, Zheng-Fu, Gu, Yu-Cheng, Li, Bang-Jing, Ding, Li-Sheng, Zhou, Yan
Format: Article
Language:English
Subjects:
Chemical compounds
Chemical management
Database Management Systems - economics
Database Management Systems - trends
Databases, Factual - economics
Databases, Factual - trends
Laboratories
micromolecular database solution
Molecular Structure
open source
Open source software
python
Search Engine - economics
Search Engine - trends
structure searching
Time Factors
User-Computer Interface
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Summary:Background: To manage chemical structures in small laboratories is one of the important daily tasks. Few solutions are available on the internet, and most of them are closed source applications. The open‐source applications typically have limited capability and basic cheminformatics functionalities. In this article, we describe an open‐source solution to manage chemicals in research groups based on open source and free components. It has a user‐friendly interface with the functions of chemical handling and intensive searching. Results: MyMolDB is a micromolecular database solution that supports exact, substructure, similarity, and combined searching. This solution is mainly implemented using scripting language Python with a web‐based interface for compound management and searching. Almost all the searches are in essence done with pure SQL on the database by using the high performance of the database engine. Thus, impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching. Availability: MyMolDB is an open‐source software and can be modified and/or redistributed under GNU General Public License version 3 published by the Free Software Foundation (Free Software Foundation Inc. The GNU General Public License, Version 3, 2007. Available at: http://www.gnu.org/licenses/gpl.html). The software itself can be found at http://code.google.com/p/mymoldb/. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.21874