adding gasteiger charges to peptide
正在运行命令： perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen ../lib/pdbqt/pdbqt7kb_filter 100 ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen/ none -16.372 -53.263 -18.990 9 10 17 9BIG.pdb caochaoguo@smashbio.com 1> ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen/log.txt 2>../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen/error.txt &
Error in opening ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen/ifCocrystal.txtsx:9  sy:10  sz:17  
cx:-16.372  cy:-53.263  cz:-18.990  
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../lib/pdbqt/pdbqt7kb_filterFDA-experimental<a href="screenresult_blinddock.php?user=caochaoguo@smashbio.com&time=20250516102227&rec=9BIG.pdb&lib=FDA-experimental" target="_blank" class="alert-link text-primary"> View result</a>2025-05-17 01:06:41 79
('\xe5\xbc\x80\xe5\xa7\x8b\xe8\xbf\x90\xe8\xa1\x8c\xe5\x91\xbd\xe4\xbb\xa4\xef\xbc\x9a', 'perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102618/screen ../lib/pdbqt/pdbqt7kb_filter 100 ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102618/screen/ none -24.166 -30.844 2.318 14 12 18 9BIG.pdb caochaoguo@smashbio.com 1> ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102618/screen/log.txt 2>../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102618/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/caochaoguo@smashbio.com/bd-screen/20250516102227/screen 9BIG.pdb caochaoguo@smashbio.com FDA-experimental2025-05-15 15:48:09
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update status in workRecord success
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