adding gasteiger charges to peptide
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom receptor:A:HIS163:NE2
Sorry, there are no Gasteiger parameters available for atom receptor:A:GLU514:OE2
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom receptor:A:TRP1158:NE1
Unable to assign MAP type to atom N
Sorry, there are no Gasteiger parameters available for atom receptor:A:HIS1278:NE2
sx:30  sy:30  sz:30  
cx:-0.894  cy:12.522  cz:-10.273  
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../lib/pdbqt/fdaapp_newFDA-approved<a href="screenresult_blinddock.php?user=wuqian1019123@163.com&time=20250614172605&rec=IHD-O14594-F1-model_v4_NCAN.pdb&lib=FDA-approved" target="_blank" class="alert-link text-primary"> View result</a>2025-06-16 17:01:44 99
('\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/CMULB@outlook.com/bd-screen/20250614234031/screen ../lib/pdbqt/fdaapp_new 100 null none 17.799 54.271 21.896 12 9 6 CD58new.pdb CMULB@outlook.com 1> ../dock_file/CMULB@outlook.com/bd-screen/20250614234031/screen/log.txt 2>../dock_file/CMULB@outlook.com/bd-screen/20250614234031/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/wuqian1019123@163.com/bd-screen/20250614172605/screen IHD-O14594-F1-model_v4_NCAN.pdb wuqian1019123@163.com FDA-approved2025-06-05 20:02:26
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update status in workRecord success
邮件发送成功