This is a pre-production deployment of Warehouse, however changes made here WILL affect the production instance of PyPI.
Latest Version Dependencies status unknown Test status unknown Test coverage unknown
Project Description

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:

Using OpenDiscovery

Instructions can be found at:

Contact

If you wish to get in contact, please email Gareth Price, or file an issue.

Release History

Release History

2.5

This version

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2.4.6

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2.4.5

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2.4.4

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2.4.3

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2.4.2

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2.4.1

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2.4

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2.3.1

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2.3.0

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2.2.10.dev0

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2.2.9.dev0

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2.2.8

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2.2.8.dev0

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2.2.7

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2.2.6

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2.2.5

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2.2.2

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2.2.1

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2.2

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2.1.1

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2.1.0

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2.0.7

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2.0.6

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2.0.5

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Donec et mollis dolor. Praesent et diam eget libero egestas mattis sit amet vitae augue. Nam tincidunt congue enim, ut porta lorem lacinia consectetur. Donec ut libero sed arcu vehicula ultricies a non tortor. Lorem ipsum dolor sit amet, consectetur adipiscing elit.

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2.0.4

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2.0.3

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2.0.2

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2.0.1

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2.0.0

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Download Files

Download Files

TODO: Brief introduction on what you do with files - including link to relevant help section.

File Name & Checksum SHA256 Checksum Help Version File Type Upload Date
OpenDiscovery-2.5.macosx-10.11-x86_64.tar.gz (1.5 MB) Copy SHA256 Checksum SHA256 any Dumb Binary Mar 24, 2016
OpenDiscovery-2.5-py2-none-any.whl (1.5 MB) Copy SHA256 Checksum SHA256 2.7 Wheel Mar 24, 2016
OpenDiscovery-2.5.tar.gz (1.5 MB) Copy SHA256 Checksum SHA256 Source Mar 24, 2016

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