Department of Organic Chemistry and ‡Department of Foreign Languages, China Pharmaceutical University , Nanjing 210009, Jiangsu, China.
J Chem Inf Model. 2016 Jun 27;56(6):1132-8. doi: 10.1021/acs.jcim.6b00167. Epub 2016 Jun 9.
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.
Kekule.js 是一个开源的、面向对象的 JavaScript 化学信息学工具包。它提供了许多分子信息学中常见任务的方法，包括化学数据输入/输出 (I/O)、化学结构的二维/三维 (2D/3D) 渲染、立体识别、环感知、结构比较和子结构搜索。还提供了封装的小部件，可直接在网络上下文中显示和编辑化学结构。该工具包采用网络标准开发，非常适合在互联网上构建化学信息学应用程序。此外，它高度独立于平台，也可用于桌面或移动环境。已经基于该工具包开发了一些初始应用程序，例如在网络上输入化学结构的插件以及在化学教育中的应用。
