adding gasteiger charges to peptide
sx:14  sy:14  sz:13  
cx:-13.780  cy:-7.501  cz:15.991  
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../lib/pdbqt/TCMML_pdbqtTCMML<a href="screenresult_blinddock.php?user=jarmila.nahalkova@biochemworld.net&time=20250601230633&rec=5a0e.pdb&lib=TCMML" target="_blank" class="alert-link text-primary"> View result</a>2025-06-02 21:10:43 81
('\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/chantbuddha18@gmail.com/bd-screen/20250602090233/screen ../lib/pdbqt/fdaapp_new 100 null none 17.573 6.405 10.671 15 10 12 4w79_fixed.pdb chantbuddha18@gmail.com 1> ../dock_file/chantbuddha18@gmail.com/bd-screen/20250602090233/screen/log.txt 2>../dock_file/chantbuddha18@gmail.com/bd-screen/20250602090233/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250601230633/screen 5a0e.pdb jarmila.nahalkova@biochemworld.net TCMML2025-04-16 16:52:22
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update status in workRecord success
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