ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

Research output: Contribution to journalArticleResearchpeer-review

10 Citations (Scopus)

Abstract

© 2018 American Chemical Society. 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.
Original languageEnglish
Pages (from-to)561-564
JournalJournal of Chemical Information and Modeling
Volume58
Issue number3
DOIs
Publication statusPublished - 26 Mar 2018

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