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Generate automated reports for computational chemistry calculations

Project description

ESIgen: Supporting information generator

Build Status Install with conda DOI

Automatically generate supporting information documents for your Chemistry publications online.

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:

Project details


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Filename, size & hash SHA256 hash help File type Python version Upload date
esigen-0.0.4.tar.gz (1.2 MB) Copy SHA256 hash SHA256 Source None

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