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Wiki Page: http://wiki.docking.org/index.php/Docking_Analysis_in_DOCK3.8 ======================================================================== INSTALLING PYTHON 3.8 To run the top_poses.py script, you must include a link to a working python3.8 executable. On Wynton Python 3.8 is installed @ /wynton/group/bks/soft/python-versions/python-3.8-install How to install from source: wget https://www.python.org/ftp/python/3.8.8/Python-3.8.8.tgz tar -xzf Python-3.8.8.tgz cd Python-3.8.8 ./configure --prefix=<full path to wherever you want python to be installed> If you are installing to wynton, you must log into a dev node before all this, otherwise the necessary libraries won't be available. Now in the top_poses directory: ln -s <python install directory>/bin/python3.8 python3.8 And you are good to go! MEMORY REQUIREMENT You need enough memory to hold the top N poses you are looking for in memory at the same time. A good rule of thumb is ~6kb per pose, so holding the top 100K poses in memory would require ~600MB plus a margin for error, so a nice round GB will do.
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Fetch top scoring poses from DOCK results!
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