adding gasteiger charges to peptide
sx:21  sy:29  sz:24  
cx:-20.488  cy:2.957  cz:-9.634  
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../lib/pdbqt/TCMML_pdbqtTCMML<a href="screenresult_blinddock.php?user=yyx19960829@163.com&time=20250312064508&rec=SPHK1.pdb&lib=TCMML" target="_blank" class="alert-link text-primary"> View result</a>2025-03-14 15:21:29 100
('\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/235458@uswat.edu.pk/bd-screen/20250312050619/screen ../lib/pdbqt/fdaapp_new 100 null none -0.091 44.807 26.458 14 14 10 refined1t15minimised.pdb 235458@uswat.edu.pk 1> ../dock_file/235458@uswat.edu.pk/bd-screen/20250312050619/screen/log.txt 2>../dock_file/235458@uswat.edu.pk/bd-screen/20250312050619/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/yyx19960829@163.com/bd-screen/20250312064508/screen SPHK1.pdb yyx19960829@163.com TCMML2025-02-28 20:45:23
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update status in workRecord success
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