ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications

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.