Abstract
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 openβsource applications typically have limited capability and basic cheminformatics functionalities. In this article, we describe an openβsource solution to manage chemicals in research groups based on open source and free components. It has a userβfriendly 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 webβbased 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 Thus, impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching.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 openβsource 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/. Β© 2011 Wiley Periodicals, Inc. J Comput Chem 2011