adding gasteiger charges to peptide
正在运行命令： perl ../program/Perlscript_Vina_multithread_blind.pl ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen ../lib/pdbqt/fdaapp_new 100 ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen/ none -14.4 3.3 27.6 15 19 24 AF-Q01726-F1-MCR1_v4.pdb jonahjun.wu@gmail.com 1> ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen/log.txt 2>../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen/error.txt &
Error in opening ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen/ifCocrystal.txtsx:15  sy:19  sz:24  
cx:-14.4  cy:3.3  cz:27.6  
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one step finished!start thread 0<br>
../lib/pdbqt/fdaapp_newFDA-approved<a href="screenresult_blinddock.php?user=jonahjun.wu@gmail.com&time=20250717075641&rec=AF-Q01726-F1-MCR1_v4.pdb&lib=FDA-approved" target="_blank" class="alert-link text-primary"> View result</a>2025-07-19 13:41:58 28
('\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/jonahjun.wu@gmail.com/bd-screen/20250717095758/screen ../lib/pdbqt/fdaapp_new 100 ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717095758/screen/ none -14.406 3.319 27.663 15 14 24 AF-Q01726-F1-MCR1_v4.pdb jonahjun.wu@gmail.com 1> ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717095758/screen/log.txt 2>../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717095758/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/jonahjun.wu@gmail.com/bd-screen/20250717075641/screen AF-Q01726-F1-MCR1_v4.pdb jonahjun.wu@gmail.com FDA-approved2025-07-17 07:56:41
2025-07-17 07:56:41
2025-07-17 09:57:58
2025-07-17 07:56:41
2025-07-18 11:56:17
2025-07-17 07:56:41

2025-07-17 07:56:41
update status in workRecord success
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