Metadata-Version: 2.1
Name: from_smiles_step
Version: 2021.2.10
Summary: A SEAMM plug-in for creating structures from a SMILES string.
Home-page: https://github.com/molssi-seamm/from_smiles_step
Author: Paul Saxe
Author-email: psaxe@molssi.org
License: BSD-3-Clause
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        =========================
        SEAMM From SMILES plug-in
        =========================
        
        A SEAMM plug-in for creating structures from a SMILES string.
        
        This plug-in accepts SMILES_ (Simplified Molecular-Input Line Entry
        System) string representing a structure, and creates the structure if
        the current system/conformation in SEAMM. It uses the implementation
        in `Open Babel`_ which has an extension for handling radicals_.
        
        * Free software: BSD license
        * Documentation: https://from-smiles-step.readthedocs.io.
        
        .. _SMILES: https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system
        .. _`Open Babel`: http://openbabel.org/wiki/Main_Page
        .. _radicals: http://openbabel.org/wiki/Radicals_and_SMILES_extensions
        
        Features
        --------
        
        * Accepts with a SMILES string directly or from a variable.
        * The generated structure can optionally be optimized using one of
          several forcefields.
        
        Acknowledgements
        ----------------
        
        This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.
        
        .. _Cookiecutter: https://github.com/audreyr/cookiecutter
        .. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin
        
        Developed by the Molecular Sciences Software Institute (MolSSI_),
        which receives funding from the `National Science Foundation`_ under
        award ACI-1547580
        
        .. _MolSSI: https://www.molssi.org
        .. _`National Science Foundation`: https://www.nsf.gov
        
        
        =======
        History
        =======
        
        2021.2.10 (10 February 2021)
        ----------------------------
        
        * Updated the README file to give a better description.
        * Updated the short description in setup.py to work with the new installer.
        * Added keywords for better searchability.
        
        2020.2.4 (4 February 2021)
        --------------------------
        
        * Internal Changes
        
          - Corrected an issue in CI.
        
        2021.2.3 (3 February 2021)
        --------------------------
        
        * Internal Changes
        
          - Upgraded to be compatible with the improved version of the
            MolSystem classes for describing the molecular system.
        
        2020.12.4 (4 December 2020)
        ---------------------------
        
        * Internal Changes
        
          - Moved the continuous integration (CI) to GitHub Actions from
            TravisCI.
          - Moved documentation from ReadTheDocs to GitHub Pages and
            integrated with the rest of the SEAMM documentation.
        
        2020.11.2 (2 November 2020)
        ---------------------------
        
        * Moved to the new command-line argument handling.
        
        2020.9.24.1 (24 September 2020)
        -------------------------------
        
        * Fixed small bug with the title of the system when generated from SMILES.
        
        2020.9.24 (24 September 2020)
        -----------------------------
        
        * Updated to work with the new MolSystem classes describing the
          molecular system.
        
        0.9 (15 April 2020)
        -------------------
        
        * Internal changes for compatibility.
        
        0.7.0 (17 December 2019)
        ------------------------
        
        * Internal changes cleaning the code.
          
        0.1.0 (20 January 2018)
        -----------------------
        
        * First release on PyPI.
        
Keywords: SEAMM,plug-in,flowchart,SMILES,molecule
Platform: Linux
Platform: Mac OS-X
Platform: Unix
Platform: Windows
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Description-Content-Type: text/x-rst
