SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript
SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript
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DOI：
10.1021/acs.jcim.7b00425
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发表时间：
2018-01-01
影响因子：
5.6
通讯作者：
Reymond, Jean-Louis
中科院分区：
文献类型：
--
作者：
Probst, Daniel;Reymond, Jean-Louis
在这里，我们提出了SmilesDrawer，一个独立的JavaScript组件，能够解析和绘制SMILES编码的分子结构客户端，开发容易集成到Web项目，并显示大量的有机分子和快速连续。SmilesDrawer可以在不使用模板的情况下绘制结构和立体化学复杂的结构，如maitotoxin和C-60，但具有非常小的计算占用空间和低内存使用量，无需加载图像或任何其他形式的客户端服务器通信。使得其甚至在安全（内部网防火墙）或离线应用中也易于集成。这些.这些功能允许在支持现代浏览器的各种硬件上在几秒钟内在单个网页上呈现数千个分子结构图。晚会代码以及SmilesDrawer的最新版本可以在Github上获得（http：//doc.gdb.tools/smilesDrawer/）。yarn和npm包都可以使用。
Here we present SmilesDrawer, a dependency free JavaScript component capable of both parsing and drawing SMILES-encoded molecular structures client-side, developed to be easily integrated into web projects and to display organic molecules in large numbers and fast succession. SmilesDrawer can draw structurally and stereochemically complex structures such as maitotoxin and C-60 without using templates, yet has an exceptionally small computational footprint and low memory usage without the requirement for loading images or any other form of client server communication,. making it easy to integrate even in secure (intranet-firewalled) or offline applications. These. features allow the rendering of thousands of molecular structure drawings on a single web-page within seconds on a wide range of hardware supporting modern browsers. The soiree code as well as the most recent build of SmilesDrawer is available on Github (http://doc.gdb.tools/smilesDrawer/). Both yarn and npm packages are also available.