Metadata-Version: 1.1
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
Description: 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>`__.
        
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
