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/20250522161057/screen ../lib/pdbqt/fdaapp_new 100 ../dock_file/caochaoguo@smashbio.com/bd-screen/20250522161057/screen/ none 11.935 3.246 -11.928 21 26 12 8UV0_without_poi_CDK2.pdb caochaoguo@smashbio.com 1> ../dock_file/caochaoguo@smashbio.com/bd-screen/20250522161057/screen/log.txt 2>../dock_file/caochaoguo@smashbio.com/bd-screen/20250522161057/screen/error.txt &
Error in opening ../dock_file/caochaoguo@smashbio.com/bd-screen/20250522161057/screen/ifCocrystal.txtsx:21  sy:26  sz:12  
cx:11.935  cy:3.246  cz:-11.928  
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../lib/pdbqt/fdaapp_newFDA-approved<a href="screenresult_blinddock.php?user=caochaoguo@smashbio.com&time=20250522161057&rec=8UV0_without_poi_CDK2.pdb&lib=FDA-approved" target="_blank" class="alert-link text-primary"> View result</a>2025-05-22 17:59:28 68
没有可运行的命令

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php ../php/sendResult_bd.php ../dock_file/caochaoguo@smashbio.com/bd-screen/20250522161057/screen 8UV0_without_poi_CDK2.pdb caochaoguo@smashbio.com FDA-approved2025-05-15 15:48:09
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update status in workRecord success
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