{ "info": { "author": "Jaime Rodr\u00edguez-Guerra", "author_email": "jaime.rogue@gmail.com", "bugtrack_url": null, "classifiers": [ "Development Status :: 2 - Pre-Alpha", "Intended Audience :: Science/Research", "Natural Language :: English", "Operating System :: OS Independent", "Programming Language :: Python", "Topic :: Scientific/Engineering :: Chemistry" ], "description": "ESIgen: Supporting information generator\n========================================\n\n|Build Status| |Install with conda| |DOI|\n\nAutomatically generate supporting information documents for your\nChemistry publications online.\n\n.. figure:: docs/img/esigen.gif\n :alt: Example\n\n\nDocumentation and support\n=========================\n\nLatest documentation is always available at `esigen.readthedocs.io`_.\n\nIf you have problems using ESIgen, feel free to `create an issue`_!\nAlso, make sure to visit our main webpage at `insilichem.com`_.\n\nCitation\n========\n\n|DOI|\n\nESIgen is scientific software, funded by public research grants: Spanish\nMINECO (project CTQ2017-87889-P), Generalitat de Catalunya (project\n2014SGR989), J.R.G.P.: Generalitat de Catalunya (grant 2017FI_B2_00168),\nP.G.O.: Spanish MINECO (grant FPI BES-2015-074190). If you make use of\nESIgen in scientific publications, please cite `our article in JCIM`_.\nIt will help measure the impact of our research and future funding!\n\n::\n\n @article{doi:10.1021/acs.jcim.7b00714,\n author = {Rodr\u00edguez-Guerra Pedregal, Jaime and G\u00f3mez-Orellana, Pablo and Mar\u00e9chal, Jean-Didier Pierre},\n title = {ESIgen: Electronic Supporting Information Generator for Computational Chemistry Publications},\n journal = {Journal of Chemical Information and Modeling},\n year = {2018},\n doi = {10.1021/acs.jcim.7b00714},\n note ={PMID: 29506387},\n URL = {\n https://doi.org/10.1021/acs.jcim.7b00714\n },\n eprint = {\n https://doi.org/10.1021/acs.jcim.7b00714\n }\n }\n\nAcknowledgments\n===============\n\nInspired by `Chauncey Garrett\u2019s collection of scripts`_, this project\nwas conceived as a Python-only CLI attempt at solving the same problem.\nThen more features were added (like markdown reports or image\nrendering), and finally was turned into a online service.\n\nESIgen is possible thanks to great open-source projects:\n\n- Backend: `CCLib`_, `Jinja`_.\n- Web UI: `NGL`_, `Flask`_, `requests`_, `HTML5 UP`_, `Dropzone`_,\n `clipboard.js`_, `FileSaver.js`_, `JSZip`_, `CloudFormatter`_.\n- CLI: `PyMol`_.\n- Installer: `Conda Constructor`_.\n\n.. _Conda Constructor: https://github.com/conda/constructor\n.. _esigen.readthedocs.io: https://esigen.readthedocs.io\n.. _create an issue: https://github.com/insilichem/esigen/issues\n.. _insilichem.com: http://www.insilichem.com\n.. _our article in JCIM: https://pubs.acs.org/doi/10.1021/acs.jcim.7b00714\n.. _Chauncey Garrett\u2019s collection of scripts: https://github.com/chauncey-garrett/gaussian-tools\n.. _CCLib: https://github.com/cclib/cclib\n.. _Jinja: http://jinja.pocoo.org/\n.. _NGL: https://github.com/arose/ngl\n.. _Flask: https://github.com/pallets/flask\n.. _requests: http://docs.python-requests.org\n.. _HTML5 UP: https://html5up.net/\n.. _Dropzone: https://github.com/enyo/dropzone\n.. 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