https://github.com/insilichem/esigen

:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
https://github.com/insilichem/esigen

computational-chemistry flask molecular-graphics publication pymol webgl

Last synced: about 1 month ago
JSON representation

:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io

• Host: GitHub
• URL: https://github.com/insilichem/esigen
• Owner: insilichem
• License: apache-2.0
• Created: 2016-09-25T14:55:56.000Z (over 8 years ago)
• Default Branch: master
• Last Pushed: 2019-01-23T10:12:22.000Z (over 6 years ago)
• Last Synced: 2024-10-31T21:36:41.581Z (7 months ago)
• Topics: computational-chemistry, flask, molecular-graphics, publication, pymol, webgl
• Language: JavaScript
• Homepage: http://esigen.herokuapp.com/
• Size: 6.07 MB
• Stars: 20
• Watchers: 4
• Forks: 1
• Open Issues: 5
• Metadata Files:
  • Readme: README.rst
  • License: LICENSE

Awesome Lists containing this project

README

        
ESIgen: Supporting information generator

========================================

|Build Status| |Install with conda| |DOI|

Automatically generate supporting information documents for your

Chemistry publications online.

.. figure:: docs/img/esigen.gif

   :alt: Example

Documentation and support

=========================

Latest documentation is always available at `esigen.readthedocs.io`_.

If you have problems using ESIgen, feel free to `create an issue`_!

Also, make sure to visit our main webpage at `insilichem.com`_.

Citation

========

|DOI|

ESIgen is scientific software, funded by public research grants: Spanish

MINECO (project CTQ2017-87889-P), Generalitat de Catalunya (project

2014SGR989), J.R.G.P.: Generalitat de Catalunya (grant 2017FI_B2_00168),

P.G.O.: Spanish MINECO (grant FPI BES-2015-074190). If you make use of

ESIgen in scientific publications, please cite `our article in JCIM`_.

It will help measure the impact of our research and future funding!

::

    @article{doi:10.1021/acs.jcim.7b00714,

        author = {Rodríguez-Guerra Pedregal, Jaime and Gómez-Orellana, Pablo and Maréchal, Jean-Didier Pierre},

        title = {ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications},

        journal = {Journal of Chemical Information and Modeling},

        year = {2018},

        doi = {10.1021/acs.jcim.7b00714},

            note ={PMID: 29506387},

        URL = {

                https://doi.org/10.1021/acs.jcim.7b00714

        },

        eprint = {

                https://doi.org/10.1021/acs.jcim.7b00714

        }

    }

Acknowledgments

===============

Inspired by `Chauncey Garrett’s collection of scripts`_, this project

was conceived as a Python-only CLI attempt at solving the same problem.

Then more features were added (like markdown reports or image

rendering), and finally was turned into a online service.

ESIgen is possible thanks to great open-source projects:

-  Backend: `CCLib`_, `Jinja`_.

-  Web UI: `NGL`_, `Flask`_, `requests`_, `HTML5 UP`_, `Dropzone`_,

   `clipboard.js`_, `FileSaver.js`_, `JSZip`_, `CloudFormatter`_.

-  CLI: `PyMol`_.

-  Installer: `Conda Constructor`_.

.. _Conda Constructor: https://github.com/conda/constructor

.. _esigen.readthedocs.io: https://esigen.readthedocs.io

.. _create an issue: https://github.com/insilichem/esigen/issues

.. _insilichem.com: http://www.insilichem.com

.. _our article in JCIM: https://pubs.acs.org/doi/10.1021/acs.jcim.7b00714

.. _Chauncey Garrett’s collection of scripts: https://github.com/chauncey-garrett/gaussian-tools

.. _CCLib: https://github.com/cclib/cclib

.. _Jinja: http://jinja.pocoo.org/

.. _NGL: https://github.com/arose/ngl

.. _Flask: https://github.com/pallets/flask

.. _requests: http://docs.python-requests.org

.. _HTML5 UP: https://html5up.net/

.. _Dropzone: https://github.com/enyo/dropzone

.. _clipboard.js: https://clipboardjs.com/

.. _FileSaver.js: https://github.com/eligrey/FileSaver.js/

.. _JSZip: https://stuk.github.io/jszip/

.. _CloudFormatter: http://www.cloudformatter.com/CSS2Pdf

.. _PyMol: https://sourceforge.net/projects/pymol/

.. |Build Status| image:: https://travis-ci.org/insilichem/esigen.svg?branch=master

   :target: https://travis-ci.org/insilichem/esigen

.. |Install with conda| image:: https://anaconda.org/insilichem/esigen/badges/downloads.svg

   :target: https://anaconda.org/InsiliChem/esigen

.. |DOI| image:: https://img.shields.io/badge/doi-10.1021%2Facs.jcim.7b00714-blue.svg

   :target: https://pubs.acs.org/doi/10.1021/acs.jcim.7b00714