Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit

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• 作者：Chen Jiang ; Xi Jin ; Ying Dong ; Ming Chen
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2016
• 出版时间：June 27, 2016
• 年：2016
• 卷：56
• 期：6
• 页码：1132-1138
• 全文大小：428K
• 年卷期：0
• ISSN：1549-960X

文摘

Kekule.js is an open-source, object-oriented JavaScript toolkit for chemoinformatics. It provides methods for many common tasks in molecular informatics, including chemical data input/output (I/O), two- and three-dimensional (2D/3D) rendering of chemical structure, stereo identification, ring perception, structure comparison, and substructure search. Encapsulated widgets to display and edit chemical structures directly in web context are also supplied. Developed with web standards, the toolkit is ideal for building chemoinformatics applications over the Internet. Moreover, it is highly platform-independent and can also be used in desktop or mobile environments. Some initial applications, such as plugins for inputting chemical structures on the web and uses in chemistry education, have been developed based on the toolkit.