adding gasteiger charges to peptide
Warning: hydrogens,  ['HN', 'H2', 'H3', 'HG', 'HN', 'HN', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HN', 'HN', 'HN', 'HD1', 'HN', 'HH', 'HN', 'HE21', 'HE22', 'HN', 'HN', 'HG', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HN', 'HN', 'HN', 'HN', 'HH', 'HN', 'HG', 'HN', 'HG', 'HN', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HE1', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HN', 'HN', 'HN', 'HH', 'HN', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HD21', 'HD22', 'HN', 'HD1', 'HN', 'HN', 'HE21', 'HE22', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HN', 'HG', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HN', 'HN', 'HE1', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HE21', 'HE22', 'HN', 'HE21', 'HE22', 'HN', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HE1', 'HN', 'HN', 'HH', 'HN', 'HE2', 'HN', 'HN', 'HN', 'HN', 'HN', 'HD1', 'HN', 'HN', 'HG', 'HN', 'HG', 'HN', 'HN', 'HN', 'HE21', 'HE22', 'HN', 'HG', 'HN', 'HN', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HG1', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HG1', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HG', 'HN', 'HN', 'HN', 'HN', 'HN', 'HD1', 'HN', 'HE21', 'HE22', 'HN', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HN', 'HN', 'HN', 'HN', 'HN', 'HG', 'HN', 'HH', 'HN', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HN', 'HG', 'HN', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HG', 'HN', 'HE2', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HN', 'HG', 'HN', 'HG', 'HN', 'HN', 'HD21', 'HD22', 'HN', 'HE1', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HN', 'HH', 'HN', 'HN', 'HN', 'HN', 'HG1', 'HN', 'HN', 'HN', 'HG', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HD21', 'HD22', 'HN', 'HN', 'HN', 'HN', 'HG', 'HN', 'HN', 'HZ1', 'HZ2', 'HZ3', 'HN', 'HN', 'HN', 'HE1', 'HN', 'HN', 'HN', 'HN', 'HH', 'HN', 'HG1', 'HN', 'HN', 'HG', 'HN', 'HN', 'HN', 'HG1', 'HN', 'HD1', 'HN', 'HE', 'HH11', 'HH12', 'HH21', 'HH22', 'HN', 'HN', 'HN', 'HG']  , with no bonds!
sx:15  sy:10  sz:12  
cx:17.573  cy:6.405  cz:10.671  
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one step finished!start thread 0<br>
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../lib/pdbqt/testtest<a href="screenresult_blinddock.php?user=chantbuddha18@gmail.com&time=20250602113705&rec=4w79_fixed.pdb&lib=test" target="_blank" class="alert-link text-primary"> View result</a>2025-06-03 03:48:17 85
('\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/20250602095110/screen ../lib/pdbqt/fdaapp_new 100 null none 12.149 13.079 50.715 11 14 4 6ckz.pdb jarmila.nahalkova@biochemworld.net 1> ../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250602095110/screen/log.txt 2>../dock_file/jarmila.nahalkova@biochemworld.net/bd-screen/20250602095110/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/chantbuddha18@gmail.com/bd-screen/20250602113705/screen 4w79_fixed.pdb chantbuddha18@gmail.com test2025-06-02 09:02:33
2025-06-02 11:37:05
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2025-06-02 11:37:05
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2025-06-02 11:37:05

2025-06-02 11:37:05
update status in workRecord success
邮件发送成功