Metadata-Version: 1.2
Name: scine_art
Version: 2.0.1
Summary: Automated Reaction Templates
Home-page: https://www.scine.ethz.ch
Author: ETH Zurich, Department of Chemistry and Applied Biosciences, Jan Unsleber
Author-email: scine@phys.chem.ethz.ch
License: BSD (3-clause)
Description: .. image:: docs/source/res/art_logo.png
           :alt: SCINE Art
        
        .. inclusion-marker-do-not-remove
        
        SCINE Art: Automated Reaction Templates
        =======================================
        
        Introduction
        ------------
        
        With SCINE Art you can extract reaction templates from complex chemical reaction
        networks in an automated fashion. Based on this Python framework, workflows can
        be built that apply the extracted templates to new network explorations.
        
        License and Copyright Information
        ---------------------------------
        
        Art is distributed under the BSD 3-clause "New" or "Revised" License.
        For more license and copyright information, see the file ``LICENSE.txt`` in the
        repository.
        
        Installation
        ------------
        
        Prerequisites
        .............
        
        The key requirements for Art are the Python packages ``scine_utilities``
        and ``scine_molassember``. Optionally the ``scine_database`` can be used.
        These packages are available from PyPI and can be installed using ``pip``.
        However, these packages can also be compiled by hand. For the latter case please
        visit the repositories of each of the packages and follow their guidelines.
        
        Installation
        ............
        
        Art can be installed using pip (pip3) once the repository has been cloned:
        
        .. code-block:: bash
        
           git clone <art-repo>
           pip install ./art
        
        A non super user can install the package using a virtual environment, or
        the ``--user`` flag.
        
        The documentation can be found online, or it can be built using:
        
        .. code-block:: bash
        
           cd art
           make -C docs html
        
        It is then available at:
        
        .. code-block:: bash
        
           <browser name> docs/build/html/index.html
        
        In order to build the documentation, you need a few extra Python packages wich
        are not installed automatically together with Art. In order to install them,
        run
        
        .. code-block:: bash
        
           cd art
           pip install -r requirements-dev.txt
        
        How to Cite
        -----------
        
        When publishing results obtained with Art, please cite the corresponding
        release as archived on `Zenodo <https://zenodo.org/doi/10.5281/zenodo.7928113>`_
        (please use the DOI of the respective release).
        
        In addition, we kindly request you to cite the following article when using Art:
        
        J. P. Unsleber, "Accelerating Reaction Network Explorations with Automated Reaction
        Template Extraction and Application", *J. Chem. Inf. Model.*, **2023**, *63*, 3392.
        
        Furthermore, when publishing results obtained with any SCINE module, please cite the following paper:
        
        T. Weymuth, J. P. Unsleber, P. L. Türtscher, M. Steiner, J.-G. Sobez, C. H. Müller, M. Mörchen,
        V. Klasovita, S. A. Grimmel, M. Eckhoff, K.-S. Csizi, F. Bosia, M. Bensberg, M. Reiher,
        "SCINE—Software for chemical interaction networks", *J. Chem. Phys.*, **2024**, *160*, 222501
        (DOI `10.1063/5.0206974 <https://doi.org/10.1063/5.0206974>`_).
        
        Support and Contact
        -------------------
        
        In case you should encounter problems or bugs, please write a short message
        to scine@phys.chem.ethz.ch.
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Programming Language :: C++
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
