Matching Sphere Scan: Difference between revisions
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(Created page with "This script generates some number of directories with perturbed matching spheres. The original script was written by Trent Balius. Wrapper script is written by Reed Stein. Us...") |
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Usage: | Usage: | ||
python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py {YOUR_DOCK_DIR} {# directories to generate} {maximum distance to perturb spheres} | |||
So if you wanted to generate 100 new docking directories with 100 different perturbed matching sphere setups (randomly differing from the original matching spheres by at maximum 0.5 Å), use the command: | So if you wanted to generate 100 new docking directories with 100 different perturbed matching sphere setups (randomly differing from the original matching spheres by at maximum 0.5 Å), use the command: | ||
python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py DOCK_DIR/ 100 0.5 | python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py DOCK_DIR/ 100 0.5 | ||
Revision as of 17:47, 15 May 2020
This script generates some number of directories with perturbed matching spheres. The original script was written by Trent Balius. Wrapper script is written by Reed Stein.
Usage:
python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py {YOUR_DOCK_DIR} {# directories to generate} {maximum distance to perturb spheres}
So if you wanted to generate 100 new docking directories with 100 different perturbed matching sphere setups (randomly differing from the original matching spheres by at maximum 0.5 Å), use the command:
python ~rstein/zzz.scripts/sphere_sets_scripts/generate_non_xtal_spheres_dirs.py DOCK_DIR/ 100 0.5