Metadata-Version: 2.1
Name: from-smiles-step
Version: 2021.8.3.1
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
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
License-File: LICENSE
License-File: AUTHORS.rst

.. image:: https://img.shields.io/github/issues-pr-raw/molssi-seamm/from_smiles_step
   :target: https://github.com/molssi-seamm/from_smiles_step/pulls
   :alt: GitHub pull requests

.. image:: https://github.com/molssi-seamm/from_smiles_step/workflows/CI/badge.svg
   :target: https://github.com/molssi-seamm/from_smiles_step/actions
   :alt: Build Status

.. image:: https://codecov.io/gh/molssi-seamm/from_smiles_step/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/molssi-seamm/from_smiles_step
   :alt: Code Coverage

.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/from_smiles_step.svg?logo=lgtm&logoWidth=18
   :target: https://lgtm.com/projects/g/molssi-seamm/from_smiles_step/context:python
   :alt: Code Quality

.. image:: https://github.com/molssi-seamm/from_smiles_step/workflows/Documentation/badge.svg
   :target: https://molssi-seamm.github.io/from_smiles_step/index.html
   :alt: Documentation Status

.. image:: https://pyup.io/repos/github/molssi-seamm/from_smiles_step/shield.svg
   :target: https://pyup.io/repos/github/molssi-seamm/from_smiles_step/
   :alt: Updates for Dependencies

.. image:: https://img.shields.io/pypi/v/from_smiles_step.svg
   :target: https://pypi.python.org/pypi/from_smiles_step
   :alt: PyPi VERSION

=========================
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.


