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最近在研究autodock.....怎能弄都搞不出来，求大神看看什么原因 已有14人参与
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exception in _buildInputLig ERROR ********************************************* Traceback (most recent call last): File "E:\Drug Design\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "E:\Drug Design\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3852, in doit d.readDlg(dlgFile) File "E:\Drug Design\lib\site-packages\AutoDockTools\Docking.py", line 105, in readDlg self.ch = ConformationHandler(self.ligMol, AttributeError: Docking instance has no attribute 'ligMol' Exception in Tkinter callback Traceback (most recent call last): File "E:\Drug Design\lib\lib-tk\Tkinter.py", line 1403, in __call__ return self.func(*args) File "E:\Drug Design\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3208, in guiCallback if hasattr(d.ligMol, 'vina_energy'): AttributeError: Docking instance has no attribute 'ligMol' exception in _buildInputLig ERROR ********************************************* Traceback (most recent call last): File "E:\Drug Design\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "E:\Drug Design\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3852, in doit d.readDlg(dlgFile) File "E:\Drug Design\lib\site-packages\AutoDockTools\Docking.py", line 105, in readDlg self.ch = ConformationHandler(self.ligMol, AttributeError: Docking instance has no attribute 'ligMol' exception in _buildInputLig ERROR ********************************************* Traceback (most recent call last): File "E:\Drug Design\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "E:\Drug Design\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3852, in doit d.readDlg(dlgFile) File "E:\Drug Design\lib\site-packages\AutoDockTools\Docking.py", line 105, in readDlg self.ch = ConformationHandler(self.ligMol, AttributeError: Docking instance has no attribute 'ligMol' 软件装的应该没有问题.....一直错弄不出来。。。。蛋疼。。。求大神解救中。。。。 谢谢！ 配体和受体准备好后，调整完grid，到运行autogrid,时间很短。。。一闪就完了，没见提示success....然后docking,时间很一闪就晚了。。一直这样。。唉，不知道哪里有问题。。 |
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我用AGT是都是read molechule 然后加氢等，生成pdbqt时是choose ligand ，不是input ，最后没有问题。 但是在用PyRx做虚拟筛选是到 run autodock阶段就出现“Error parsing C:\Documents and Settings\Administrator\.mgltools\PyRx\Macromolecules\1crn\1039688_uff_E=453.26\1crn_1039688_uff_E=453.26.dlgPlease open that dlg file with a text editor and look for error messages or any other message that would give a clue as to what's wrong with the dlg. The following is the Exception: Docking instance has no attribute 'ligMol'” 主要是最后一句话！！！  |
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