OpenEye Software: Difference between revisions

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That should do it.
That should do it.
[[category:Protocols]]
[[category:Sysadmin]]
[[category:Sysadmin]]
[[category:Molecular Docking]]
[[category:Molecular Docking]]

Latest revision as of 20:21, 21 July 2022

This page describes the maintenance and use of the various programs for the OpenEye software suite on your workstation and the cluster.

Installing OpenEye Packages

You must be root to perform these updates! Doing so under any other user account will break the installation.

Every two years, the OpenEye software license expires, forcing the user to acquire a new license and reinstall the packages. First, create an account at eyesopen.com and submit your new license file. Then, proceed to the downloads page and download the following (x86_64, RHEL5) tarballs to somewhere on /DATA which will be referred to as $pkgdir:

  • babel
  • brood
  • eon
  • filter
  • fred
  • lexichem
  • ogham
  • omega
  • quacpac
  • rocs
  • szybki
  • vida

Now, ssh into bionmr-c1 and su to root, then carefully perform the following commands:

cd /home/PROGRAMS/OpenEyeBundle
rm -rf openeye-old
mv -f openeye openeye-old
tar xzf ${pkgdir}/babel-*.tar.gz
tar xzf ${pkgdir}/brood-*.tar.gz
tar xzf ${pkgdir}/eon-*.tar.gz
tar xzf ${pkgdir}/filter-*.tar.gz
tar xzf ${pkgdir}/fred-*.tar.gz
tar xzf ${pkgdir}/lexichem-*.tar.gz
tar xzf ${pkgdir}/ogham-*.tar.gz
tar xzf ${pkgdir}/omega-*.tar.gz
tar xzf ${pkgdir}/quacpac-*.tar.gz
tar xzf ${pkgdir}/rocs-*.tar.gz
tar xzf ${pkgdir}/szybki-*.tar.gz
tar xzf ${pkgdir}/vida-*.tar.gz
cp ${pkgdir}/oe_license.txt openeye/
chmod 644 openeye/oe_license.txt
chown -R 502:501 openeye

That should do it.