Metadata-Version: 1.1
Name: OpenDiscovery
Version: 2.0.7
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: `www.opendiscovery.org.uk <http://www.opendiscovery.org.uk>`__
        `www.opendiscovery.co.uk <http://www.opendiscovery.co.uk>`__
        
        Version: 2.0.7
        
        Contacts: gareth.price@warwick.ac.uk; a.marsh@warwick.ac.uk
        
        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 (currently submitted) 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. 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.
        
        Dependencies
        ------------
        
        -  Python (you probably have this, install from
           http://www.python.org/getit/ - version developed with: 2.7)
        -  Open Babel (install from http://openbabel.org/ - version developed
           with: 2.3.1)
        -  AutoDock Vina binary (provided in lib folder, but downloaded from
           http://vina.scripps.edu - version developed with: 1.1.2)
        
        Terminology
        -----------
        
        -  Protocol Folder = the folder containing this readme and odscreen.py
        -  Ligand Folder = the folder with the config file, the folder with the
           ligands and the folder with the receptors in (PDB and PDBQT).
        
        Walkthrough
        -----------
        
        A simple walkthrough for this new version will be created shortly.
        The original version can be found `here <http://walkthrough.opendiscovery.org.uk>`__
        
        
Keywords: OpenDiscovery
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: MacOS X
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: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python :: 2.7
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
