pypi i esigen


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



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!


    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 = {
    eprint = {


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: .. .. _create an issue: .. .. _our article in JCIM: .. _Chauncey Garrett’s collection of scripts: .. _CCLib: .. _Jinja: .. _NGL: .. _Flask: .. _requests: .. _HTML5 UP: .. _Dropzone: .. _clipboard.js: .. _FileSaver.js: .. _JSZip: .. _CloudFormatter: .. _PyMol:

.. |Build Status| image:: :target: .. |Install with conda| image:: :target: .. |DOI| image:: :target:

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