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[求助]
Autodock 1.5.6 加载蛋白和配体出现问题MGLTools-1.5.6已有1人参与
autodock 1.5.6 mgltools-1.5.6 window10独立显卡
第一类
dock选择macromolecule蛋白分子出现
idle 1.2.2 ==== no subprocess ====
>>> exception in tkinter callback
traceback (most recent call last):
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\lib-tk\\tkinter.py", line 1403, in __call__
return self.func(*args)
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\autodocktools\\autogpfcommands.py", line 4479, in choosemolecule_cb
mol = self.chooser.getmolset()
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\pmv\\guitools.py", line 178, in getmolset
if self.mode==\'single\': return mols[0]
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\userlist.py", line 28, in __getitem__
def __getitem__(self, i): return self.data
indexerror: list index out of range
exception in tkinter callback
traceback (most recent call last):
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\lib-tk\\tkinter.py", line 1403, in __call__
return self.func(*args)
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\autodocktools\\autogpfcommands.py", line 4479, in choosemolecule_cb
mol = self.chooser.getmolset()
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\pmv\\guitools.py", line 178, in getmolset
if self.mode==\'single\': return mols[0]
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\userlist.py", line 28, in __getitem__
def __getitem__(self, i): return self.data
indexerror: list index out of range
蛋白分子可以转化为pdbqt
第二项 配体ligand没办法保存为pdbqt
图片1
我用计算gasteteier charges之后,
图片2
强制选择ligand出现的问题
traceback (most recent call last):
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\viewerframework\\vf.py", line 898, in tryto
result = command( *args, **kw )
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\autodocktools\\autodpfcommands.py", line 1752, in doit
d[a.autodock_element] = 1
file "c:\\program files (x86)\\mgltools-1.5.6\\lib\\site-packages\\molkit\\molecule.py", line 411, in __getattr__
raise attributeerror(\'member %s not found\'%member)
attributeerror: member autodock_element not found
2.png
1.png |
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- 附件 1 : model3.pdbqt
2019-02-21 12:17:40, 258.21 K
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