MyMolDB: A Micromolecular Database Solution with Open Source and Free Components

	MyMolDB: A Micromolecular Database Solution with Open Source and Free Components
	Xia, Bing ; Tai, Zheng-Fu ; Gu, Yu-Cheng ; Li, Bang-Jing ; Ding, Li-Sheng ; Zhou, Yan
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2011
卷号	32 期号:13 页码:2942-2948
关键词	Chemical management micromolecular database solution open source python structure searching
ISSN号	0192-8651
通讯作者	Zhou Yan ; Gu, Yu-Cheng
产权排序	1
英文摘要	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 Thus, impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching.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/. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2942-2947, 2011
学科主题	Chemistry
收录类别	SCI
资助信息	National Natural Sciences Foundation of China[30973634, 21072185, 81073014]; Syngenta Ltd.
语种	英语
WOS记录号	WOS:000294253400020
公开日期	2012-11-09
内容类型	期刊论文
源URL	[http://210.75.237.14/handle/351003/23530]
专题	成都生物研究所_天然产物研究
推荐引用方式 GB/T 7714	Xia, Bing,Tai, Zheng-Fu,Gu, Yu-Cheng,et al. MyMolDB: A Micromolecular Database Solution with Open Source and Free Components[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2011,32(13):2942-2948.
APA	Xia, Bing,Tai, Zheng-Fu,Gu, Yu-Cheng,Li, Bang-Jing,Ding, Li-Sheng,&Zhou, Yan.(2011).MyMolDB: A Micromolecular Database Solution with Open Source and Free Components.JOURNAL OF COMPUTATIONAL CHEMISTRY,32(13),2942-2948.
MLA	Xia, Bing,et al."MyMolDB: A Micromolecular Database Solution with Open Source and Free Components".JOURNAL OF COMPUTATIONAL CHEMISTRY 32.13(2011):2942-2948.