autodock受体处理grid步出现错误

369897201

请教大家，autodock在处理蛋白分子时，当进行到Grid > Macromolecule > choose > pdb name > Select Molecule这一步的时候，没有出现弹出框。但跳出了一个Python shell框，内容如下：  请问大家有没有处理的方法？



Python 2.5.6 (r256:88840, Nov  6 2012, 15:29:26)
[GCC 4.1.2 20061115 (prerelease) (Debian 4.1.1-21)] on linux2
Type "copyright", "credits" or "license()" for more information.
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    makes to its subprocess using this computer's internal loopback
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    interface and no data is sent to or received from the Internet.
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IDLE 1.2.6      ==== No Subprocess ====
>>> Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS29 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS39 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS42 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS58 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS60 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS91 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS130 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS159 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS225 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS228 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS259 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS287 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS325 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS374 missing both hydrogens!
Crystal Structure of Glmu From Mycobacterium Tuberculosis Snapshot 1_model1:A:HIS411 missing both hydrogens!
polar hydrogens missing from n-terminus of chain A
Exception in Tkinter callback
Traceback (most recent call last):
  File "/home/yanqiulong/MGLTools-1.5.6/lib/python2.5/lib-tk/Tkinter.py", line 1414, in __call__
    return self.func(*args)
  File "/home/yanqiulong/MGLTools-1.5.6/MGLToolsPckgs/AutoDockTools/autogpfCommands.py", line 4479, in chooseMolecule_cb
    mol = self.chooser.getMolSet()
  File "/home/yanqiulong/MGLTools-1.5.6/MGLToolsPckgs/Pmv/guiTools.py", line 178, in getMolSet
    if self.mode=='single': return mols[0]
  File "/home/yanqiulong/MGLTools-1.5.6/lib/python2.5/UserList.py", line 28, in __getitem__
    def __getitem__(self, i): return self.data
IndexError: list index out of range

川大-灰太狼

出现这样的问题，通常是你在前面准备蛋白和小分子的时候没有赋予蛋白和小分子Autodock的原子类型。在论坛里面搜索下，就有答案。