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gph82 committed Jul 28, 2020
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20 changes: 19 additions & 1 deletion doc/index.rst
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You can adapt this file completely to your liking, but it should at least
contain the root `toctree` directive.
.. include:: ../README.rst
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
==============================================================================

|Python Package| |Coverage|

.. figure:: imgs/banner.png
:scale: 33%

``mdciao`` is a Python module that provides quick, "one-shot" command-line tools to analyze molecular simulation data using residue-residue distances. ``mdciao`` tries to automate as much as possible for non-experienced users while remaining highly customizable for advanced users, by exposing an API to construct your own analysis workflow.

Under the hood, the module `mdtraj <https://mdtraj.org/>`_ is doing most of the computation and handling of molecular information, using `BioPython <https://biopython.org/>`_ for sequence alignment, `pandas <pandas.pydata.org/>`_ for many table and IO related operations, and `matplotlib <https://matplotlib.org.org>`_ for visualizaton.
.. include:: basic_usage.rst

Basic Principle
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.. include:: api_note.rst

.. |Python Package| image::
https://github.com/gph82/mdciao/workflows/Python%20package/badge.svg
:target: https://github.com/gph82/mdciao/actions?query=workflow%3A%22Python+package%22

.. |Coverage| image::
https://codecov.io/gh/gph82/mdciao/branch/master/graph/badge.svg
:target: https://codecov.io/gh/gph82/mdciao



.. toctree::
:maxdepth: 2
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16 changes: 7 additions & 9 deletions doc/installation.rst
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hands-on session
----------------
For our workshop on 03.06.2020 you can download the sources from `herez <http://proteinformatics.uni-leipzig.de/mdciao/mdciao-hands_on.zip>`_. Please also see the note on :ref:`hk`.
For our August workshop you can download the sources from `herez <http://proteinformatics.uni-leipzig.de/mdciao/mdciao-hands_on.zip>`_. Please also see the note on :ref:`hk`.

.. note::
As almost any Python module, ``mdciao`` comes with some dependencies that will be installed along when installing ``mdciao``. If you don't want ``mdciao`` to alter the existing python installation, we highly recommend to create a separate, virtual python environment to install ``mdciao`` into. For beginners, see the below paragraph

Installation via package manager
--------------------------------

.. warning::
None of these methods work yet, as ``mdciao`` is not yet published to those package managers. Please use
the Installation from the source

We recommend you install ``mdciao`` either via the `pip <https://pypi.org/project/pip/>`_ Python package installer or the `conda <https://conda.io/en/latest/>`_ Python package manager::

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conda install mdciao

.. warning::
None of these methods work yet, as ``mdciao`` is not yet published to those package managers

Installation from the source
-----------------------------
Installation from source
------------------------

* You can also clone the sources from `mdciao's github repository <https://github.com/gph82/mdciao>`_ to your preferred `programs` or `software` folder.

.. warning::
* At the moment, the repository is private.
* For our workshop on 03.06.2020 you can download the sources from `herey <http://proteinformatics.uni-leipzig.de/mdciao/mdciao-hands_on.zip>`_.
* At the moment, the repository is private. For our August workshop you can download the sources from `herez <http://proteinformatics.uni-leipzig.de/mdciao/mdciao-hands_on.zip>`_. Please also see the note on :ref:`hk`.
* Please unzip the sources to your preferred software folder and continue with these instructions:

* Execute the `setup.py` file::
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