adding gasteiger charges to peptide
sx:11  sy:14  sz:4  
cx:11.816  cy:13.158  cz:50.854  
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../lib/pdbqt/TCMML_pdbqtTCMML<a href="screenresult_blinddock.php?user=jarmila.nahalkova@biochemworld.net&time=20250602110714&rec=6cl0.pdb&lib=TCMML" target="_blank" class="alert-link text-primary"> View result</a>2025-06-03 18:34:35 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/jarmila.nahalkova@biochemworld.net/bd-screen/20250602111214/screen ../lib/pdbqt/fdaapp_new 100 null none -0.400 10.592 -11.333 22 8 14 6x8i.pdb jarmila.nahalkova@biochemworld.net 1> ../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250602111214/screen/log.txt 2>../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250602111214/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250602110714/screen 6cl0.pdb jarmila.nahalkova@biochemworld.net TCMML2025-04-16 16:52:22
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update status in workRecord success
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