Openeye python libraries: Difference between revisions

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===OpenEye Python 3 Toolkit 2018===
===OpenEye Python 3 Toolkit 2018===
Due to the nature of nfs-soft being a CentOS6 server, we must run the most current version of OpenEye through a conda/miniconda environment.   
Due to the nature of nfs-soft being a CentOS6 server, we must run the most current version of OpenEye through a conda/miniconda with Python3 environment.  <br />
See page on conda: http://wiki.docking.org/index.php/Install_Miniconda <br />
If you run openeye from nfs-soft without a conda environment, you will run into an issue with a /usr/lib64/libstdc++.so.6 error
If you run openeye from nfs-soft without a conda environment, you will run into an issue with a /usr/lib64/libstdc++.so.6 error



Revision as of 22:19, 16 October 2018

They provide a "nice" python package that can be installed in a virtualenv.

I've copied the contents of this to /nfs/soft/openeye/current/python to emulate the Cluster 0 behavior.

However the "best" approach may be to create a virtualenv and install it in there. That way you're isolated from any changes that may happened on the cluster versions: This should do it all:

/nfs/soft/python/install/scripts/create-virtualenv.sh /nfs/soft/python/envs/vanilla/python-2.7.7 ~/my-python-env
  1. Wait a bit
/nfs/soft/python/envs/vanilla/python-2.7.7/bin/pip freeze > ~/my-python-env/requirements.txt
source ~/my-python-env/bin/activate.[c]sh
pip install -r ~/my-python-env/requirements.txt
pip install /nfs/soft/openeye/install/centos/OpenEye-python2.7-redhat-6-x64-2014.2.2/dist/OpenEye_python2.7_redhat_6_x64-2014.2.2-py2.7.egg

Alternatively you can use the /nfs/soft/python/envs/complete/latest environment. It has openeye installed.

OpenEye Python 3 Toolkit 2018

Due to the nature of nfs-soft being a CentOS6 server, we must run the most current version of OpenEye through a conda/miniconda with Python3 environment.
See page on conda: http://wiki.docking.org/index.php/Install_Miniconda
If you run openeye from nfs-soft without a conda environment, you will run into an issue with a /usr/lib64/libstdc++.so.6 error

ImportError: /usr/lib64/libstdc++.so.6: version `GLIBCXX_3.4.15' not found 
(required by /nfs/soft/openeye/OpenEye-toolkits-python3-linux-x64-2018.2.1/openeye/libs/python3-linux-x64-g++4.x/liboebio-2.1.4.so)