chemical-formula


Namechemical-formula JSON
Version 2021.7.26 PyPI version JSON
download
home_pagehttps://github.com/molssi-seamm/chemical_formula
Summarychemical_formula
upload_time2021-07-27 00:46:08
maintainer
docs_urlNone
authorPaul Saxe
requires_python
licenseBSD-3-Clause
keywords chemical_formula
VCS
bugtrack_url
requirements No requirements were recorded.
Travis-CI No Travis.
coveralls test coverage No coveralls.
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.. image:: https://img.shields.io/lgtm/grade/python/g/molssi-seamm/chemical_formula.svg?logo=lgtm&logoWidth=18
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.. image:: https://pyup.io/repos/github/molssi-seamm/chemical_formula/shield.svg
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   :alt: Updates for Dependencies

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

=========================
Chemical Formula
=========================

A package for handling a `chemical formula`_: parsing text formulae, producing standard
text formats, and other useful utilities.

* Free software: Lesser GPL (LGPL)
* Documentation: https://chemical-formula.readthedocs.io.

.. _chemical formula: https://en.wikipedia.org/wiki/Chemical_formula

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
=======

0.1.0 (2017-12-07)
------------------

* First release on PyPI.



            

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