Metadata-Version: 2.0
Name: OpenDiscovery
Version: 2.5
Summary: Computational Drug Discovery Software
Home-page: https://github.com/iamgp/OpenDiscovery
Author: Gareth Price
Author-email: gareth.price@warwick.ac.uk
License: GPL
Keywords: OpenDiscovery
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Natural Language :: English
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Dist: argparse
Requires-Dist: docopt
Requires-Dist: matplotlib
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: termcolor

OpenDiscovery
========================

Introduction
------------

Open Discovery is a suite of programs that use Open Source or freely
available tools to dock a library of chemical compounds against a
receptor protein. In a paper in the Journal of Chemical Education, we
outline the usefulness of having an uncomplicated, free-to-use protocol
to accomplish a task that has been the subject of academic and
commercial interest for decades [1]. We also highlight the gaps in open
source tools around preparing protein - ligand complexes for molecular
simulation, an area we expect to develop in the future.

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

-  Open Babel (install from http://openbabel.org/ - version developed
   with: 2.3.1). Open Babel is used for file conversions.

Installation Instructions
-------------------------

Instructions can be found at the following locations:

- **New: Vagrant** http://opendiscovery.co.uk/vagrant.html


-  `MacOSX <http://opendiscovery.co.uk/installing-od-osx.html>`_
-  `Ubuntu <http://opendiscovery.co.uk/installing-od-ubuntu.html>`_

Using OpenDiscovery
-------------------

Instructions can be found at:

-   `Initial steps <http://opendiscovery.co.uk/using-od.html>`_

References
----------

[1]: `Price, G. W. et al., A. Use of Freely Available and Open Source
Tools for In Silico Screening in Chemical Biology. J. Chem. Educ.
(2014). <http://pubs.acs.org/doi/full/10.1021/ed400302u>`__

Contact
-------

If you wish to get in contact, please email `Gareth
Price <gareth.price@warwick.ac.uk>`__, or file an
`issue <https://github.com/iamgp/OpenDiscovery/issues>`__.


