ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications,Journal of Chemical Information and Modeling

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ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-03-05 00:00:00 , DOI: 10.1021/acs.jcim.7b00714
Jaime Rodríguez-Guerra Pedregal ₁ , Pablo Gómez-Orellana ₁ , Jean-Didier Maréchal ₁

Affiliation

Electronic supporting information (ESI) occupies a fundamental position in the way scientists report their work. It is a key element in lightening the writing of the core manuscript and makes concise communication easier for the authors. Computational chemistry, as all fields related to structural studies of molecules, tends to generate huge amounts of data that should be inserted in the ESI. ESI reports originating from computational chemistry works generally reach tens of sheets long and include 3D depictions, coordinates, energies, and other characteristics of the structures involved in the molecular process understudy. While most experienced users end up building scripts that dig throughout the output files searching for the relevant data, this is not the case for users without programming experience or time. Here we present an automated ESI generator supported by both web-based and command line interfaces. Focused on quantum mechanics calculations outputs so far, we trust that the community would find this tool useful. Source code is freely available at https://github.com/insilichem/esigen. A web app public demo can be found at http://esi.insilichem.com.

中文翻译：

ESIgen：计算化学出版物的电子支持信息生成器

电子支持信息（ESI）在科学家报告其工作的方式中占据基本位置。这是减轻核心手稿写作的关键因素，并且使作者之间的简明交流更加容易。与分子结构研究有关的所有领域中，计算化学都倾向于生成大量数据，这些数据应插入ESI中。来自计算化学工作的ESI报告通常长达数十页，包括3D描绘，坐标，能量以及涉及分子过程研究的结构的其他特征。尽管大多数有经验的用户最终都会构建脚本来挖掘整个输出文件以寻找相关数据，但是对于没有编程经验或时间的用户而言，情况并非如此。在这里，我们介绍了一个自动化的ESI生成器，该生成器受基于Web的界面和命令行界面支持。到目前为止，我们专注于量子力学计算的输出，我们相信社区会发现此工具很有用。源代码可从https://github.com/insilichem/esigen免费获得。可以在http://esi.insilichem.com上找到一个Web应用程序公共演示。

更新日期：2018-03-05

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