Metadata-Version: 2.1
Name: zeigen
Version: 0.1.0
Summary: Find hydrated waters in atomic-resolution crystal structures
Home-page: https://github.com/hydrationdynamics/zeigen
License: BSD-3-Clause
Keywords: science,chemistry,physical chemistry,biology,structural biology,hydrated water
Author: Joel Berendzen
Author-email: joel@generisbio.com
Requires-Python: >=3.8.1,<3.11
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Dist: attrs (>=21.4.0)
Requires-Dist: colorama (>=0.4.4)
Requires-Dist: dotli (>=1.1)
Requires-Dist: dynaconf (>=3.1.7)
Requires-Dist: gemmi (>=0.5.2)
Requires-Dist: gql[all] (>=3.0.0)
Requires-Dist: loguru (>=0.6.0)
Requires-Dist: matplotlib (>=3.5.1)
Requires-Dist: numpy (>=1.22.1)
Requires-Dist: pandas (>=1.4.0)
Requires-Dist: pint (>=0.18)
Requires-Dist: rcsbsearch (>=0.2.3)
Requires-Dist: schema (>=0.7.5)
Requires-Dist: scipy (>=1.7.3)
Requires-Dist: statsdict (>=0.1.5)
Requires-Dist: tabulate (>=0.8.9)
Requires-Dist: toml (>=0.10.2)
Requires-Dist: tqdm (>=4.62.3)
Requires-Dist: typer (>=0.4.0)
Requires-Dist: uncertainties (>=3.1.6)
Project-URL: Changelog, https://github.com/joelb123/zeigen/releases
Project-URL: Documentation, https://zeigen.readthedocs.io
Project-URL: Repository, https://github.com/hydrationdynamics/zeigen
Description-Content-Type: text/x-rst

============================
Zeigen: Find Hydrated Waters
============================
.. badges-begin

| |PyPi| |Python Version| |Repo| |Downloads| |Dlrate|
| |License| |Tests| |Coverage| |Codacy| |Issues| |Health|

.. |PyPI| image:: https://img.shields.io/pypi/v/zeigen.svg
   :target: https://pypi.org/project/zeigen/
   :alt: PyPI package
.. |Python Version| image:: https://img.shields.io/pypi/pyversions/zeigen
   :target: https://pypi.org/project/zeigen
   :alt: Supported Python Versions
.. |Repo| image:: https://img.shields.io/github/last-commit/hydrationdynamics/zeigen
    :target: https://github.com/hydrationdynamics/zeigen
    :alt: GitHub repository
.. |Downloads| image:: https://pepy.tech/badge/zeigen
     :target: https://pepy.tech/project/zeigen
     :alt: Download stats
.. |Dlrate| image:: https://img.shields.io/pypi/dm/zeigen
   :target: https://github.com/hydrationdynamics/zeigen
   :alt: PYPI download rate
.. |License| image:: https://img.shields.io/badge/License-BSD%203--Clause-blue.svg
    :target: https://github.com/hydrationdynamics/zeigen/blob/master/LICENSE.txt
    :alt: License terms
.. |Tests| image:: https://github.com/hydrationdynamics/zeigen/workflows/Tests/badge.svg
   :target: https://github.com/hydrationdynamics/zeigen/actions?workflow=Tests
   :alt: Tests
.. |Coverage| image:: https://codecov.io/gh/hydrationdynamics/zeigen/branch/main/graph/badge.svg
    :target: https://codecov.io/gh/hydrationdynamics/zeigen
    :alt: Codecov.io test coverage
.. |Codacy| image:: https://app.codacy.com/project/badge/Grade/3e29ba5ba23d48888372138790ab26f3
    :target: https://www.codacy.com/gh/hydrationdynamics/zeigen?utm_source=github.com&amp;utm_medium=referral&amp;utm_content=hydrationdynamics/zeigen&amp;utm_campaign=Badge_Grade
    :alt: Codacy.io grade
.. |Issues| image:: https://img.shields.io/github/issues/hydrationdynamics/zeigen.svg
    :target:  https://github.com/hydrationdynamics/zeigen/issues
    :alt: Issues reported
.. |Read the Docs| image:: https://img.shields.io/readthedocs/zeigen/latest.svg?label=Read%20the%20Docs
   :target: https://zeigen.readthedocs.io/
   :alt: Read the documentation at https://zeigen.readthedocs.io/
.. |Health| image:: https://snyk.io/advisor/python/zeigen/badge.svg
  :target: https://snyk.io/advisor/python/zeigen
  :alt: Snyk health

.. badges-end

.. image:: https://raw.githubusercontent.com/hydrationdynamics/zeigen/main/docs/_static/logo.png
   :target: https://raw.githubusercontent.com/hydrationdynamics/zeigen/main/LICENSE.artwork.txt
   :alt: Fly Zeigen logo

.. |Codecov| image:: https://codecov.io/gh/hydrationdynamics/zeigen/branch/main/graph/badge.svg
   :target: https://codecov.io/gh/hydrationdynamics/zeigen
   :alt: Codecov

Features
--------
Zeigen implements a query of the PDB, with download of metadata.  The query is highly
configurable through the `zeigen.conf` configuration file that is placed in a
system-dependent config directory upon first program run.  The query results are
placed in a TSV file, with global stats to a JSON file.


Requirements
------------

* Tested on Python 3.9 and 3.10 on Linux and Mac


Installation
------------

You can install *Zeigen* via pip_ from PyPI_:

.. code:: console

   $ pip install zeigen


Usage
-----

Please see the `Command-line Reference <Usage_>`_ for details.


Contributing
------------

Contributions are very welcome.
To learn more, see the `Contributor Guide`_.


License
-------

Distributed under the terms of the `BSD 3-Clause license`_,
*Zeigen* is free and open source software.


Issues
------

If you encounter any problems,
please `file an issue`_ along with a detailed description.


Credits
-------

Zeigen was written by Joel Berendzen.


.. _pandas: https://pandas.pydata.org/
.. _uncertainties: https://uncertainties-python-package.readthedocs.io/en/latest/user_guide.html
.. _Arrhenius plots: https://en.wikipedia.org/wiki/Arrhenius_plot
.. _BSD 3-Clause license: https://opensource.org/licenses/BSD-3-Clause
.. _PyPI: https://pypi.org/
.. _file an issue: https://github.com/joelb123/zeigen/issues
.. _pip: https://pip.pypa.io/
.. github-only
.. _Contributor Guide: CONTRIBUTING.rst
.. _Usage: https://zeigen.readthedocs.io/en/latest/usage.html

