Conduct a Suface Distribution Run
22 Jul 2014Clean the PDB file
python /Users/tbinkowski/Box\ Sync/xScripts/Proteinworks/bin/pdb_clean.py -pdb_in apc114168-cur_out.pdb -prefix test -chains ['A']
Generate surface for a single file
/Users/tbinkowski/Box\ Sync/xDevelopment/fpocket2/bin/fpocket -f pdbfile.pdb
Run comparison script
python "/Users/tbinkowski/Box Sync/xScripts/Proteinworks/bin/screen_sdistribution.py" apc114168-cur_out/pockets/pocket0_atm.pdb 0 "/Users/tbinkowski/Box Sync/xScripts/Proteinworks/data/surface-library_2014-04-17.json" PREFIX
Perfect match is (0.0, 1.0).
Run 1
python screen_alignment.py /Volumes/Alpha/BackpocketLint/HetSurfaces/05/105m.HEM_A_155.pdb /Volumes/Alpha/BackpocketLint/HetSurfaces/05/105m.HEM_A_155.pdb
Performance 3 - 13 seconds 4 - 472 seconds 5 - ??? 6 - ???