MOE

Overview

MOE (Molecular Operating Environment) is a fully integrated drug discovery software package. The vendor website gives an overview of the product.

A number of versions are available – see ‘Setup Procedure’ below.

Restrictions on use

This software is licensed for use by Dr Richard Bryce’s group only. You must be in the moe unix group to access the software.

Only one person may run the software at once anywhere on campus. i.e. two incline users cannot use it at the same time, and equally an incline user and a desktop user or CSF user cannot use it at the same time. If the software is already in use you will see the error:

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moe: Can't check out license 'moe 2012.10':

Licensed number of users already reached (-4)

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Set up procedure

To access the software please load the appropriate modulefile (most recent version listed first):

module load apps/binapps/moe/2016.0801 (16 March 2017 - not working, under investigation)
module load apps/binapps/moe/2016.08
module load apps/binapps/moe/2015.1001
module load apps/binapps/moe/2015.10
module load apps/binapps/moe/2014.09
module load apps/binapps/moe/2013.08
module load apps/binapps/moe/2012.10
module load apps/binapps/moe/2011.10

Running the application

MOE is primarily a visualisation tool so you will need to connect to the incline using:

ssh -X username@incline.itservices.manchester.ac.uk
  #
  # That's an UPPERcase X

to have the display exported to your local desktop. See further information about how to start X-Windows and GUI applications on the CSF.

Once you are logged in you can start MOE with the command:

moe &

The & will return your incline prompt to you, and keep the MOE GUI running.

Further info

Documentation, including tutorials, and release notes is available via the ‘Help’ menu of the GUI. This documentation is searchable.

Updates

2014.09 was patched April 2015 – referred to as 2014.0901 above but loaded using the same modulefile as before.

2014.09 was installed Dec 2014.