MyMolDB: A Micromolecular Database Solution with Open Source and Free Components
文献类型：期刊论文
| 作者 | Xia, Bing ; Tai, Zheng-Fu ; Gu, Yu-Cheng ; Li, Bang-Jing ; Ding, Li-Sheng ; Zhou, Yan |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 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 |
| 产权排序 | 1 |
| 通讯作者 | Zhou Yan ; Gu, Yu-Cheng |
| 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 Thus, impressive searching speed has been archived in large data sets for no external Central Processing Unit (CPU) consuming languages were involved in the key procedure of the searching.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 |
| 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. |
入库方式： OAI收割
来源：成都生物研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。