Difference between revisions of "Another get poses.py"

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(Created page with "Another get_poses.py script modified on top of getposes_blazing_faster.py from Reed & Trent source /nfs/home/yingyang/.cshrc_opencadd python /nfs/home/yingyang/scripts/get_p...")
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Revision as of 16:55, 24 March 2020

Another get_poses.py script modified on top of getposes_blazing_faster.py from Reed & Trent

source /nfs/home/yingyang/.cshrc_opencadd

python /nfs/home/yingyang/scripts/get_poses.py -h usage: get_poses.py [-h] [-d DIR] [-s SCORE] [-n NUM] [-f FILE] [-o OUT]

                   [-z GZ_FILE]

optional arguments:

 -h, --help  show this help message and exit
 -d DIR      path to where docking is located (default: )
 -s SCORE    path to where the extract all file is (default:
             extract_all.sort.uniq.txt)
 -n NUM      number of molecules (poses) to get. (default: 500)
 -f FILE     file contained ligand names to extract (default: None)
 -o OUT      file name for poses (default: poses.mol2)
 -z GZ_FILE  file name for input (default: test.mol2.gz)