adding gasteiger charges to peptide
sx:30  sy:18  sz:30  
cx:13.332  cy:-4.571  cz:-15.943  
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../lib/pdbqt/fdaapp_newFDA-approved<a href="screenresult_blinddock.php?user=sheynce@gmail.com&time=20250419122400&rec=A0A8R1Y5J4.pdb&lib=FDA-approved" target="_blank" class="alert-link text-primary"> View result</a>2025-04-24 13:09:40 97
('\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/wyijian2024@lzu.edu.cn/bd-screen/20250419185303/screen ../lib/pdbqt/fdaapp_new 100 null none 19.410 9.149 -22.878 14 9 14 2f7s.pdb wyijian2024@lzu.edu.cn 1> ../dock_file/wyijian2024@lzu.edu.cn/bd-screen/20250419185303/screen/log.txt 2>../dock_file/wyijian2024@lzu.edu.cn/bd-screen/20250419185303/screen/error.txt &')
php ../php/sendResult_bd.php ../dock_file/sheynce@gmail.com/bd-screen/20250419122400/screen A0A8R1Y5J4.pdb sheynce@gmail.com FDA-approved2025-03-24 08:54:03
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update status in workRecord success
邮件发送成功