Today, 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 their study, Chengdu Institute of Biology of the Chinese Academy of Sciences Prof. ZHOU Yan's team made 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.
Researchers demonstrated that 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. Also, they pointed out that almost all the searches are in essence done with pure SQL on the database by using the high performance of the database engine. Thus, they made a conclusion that impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching.
Finally, it is proved that 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.
ZHOU's research has been supported by National Natural Sciences Foundation of China and Syngenta Ltd. And more details have been published in JOURNAL OF COMPUTATIONAL CHEMISTRY in 2011.
