esigen
pypi i esigen

esigen

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

by insilichem

0.0.4 (see all)
pypi i esigen
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 2017FIB2_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

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