看了之前各位前辈的方法,尝试了以下:
1、首先试了用写字板打开PDB文件,然后删除HETATM内容,得到的蛋白在Autodock里打开,在加水分子这一步就显示“No new selection:::HOH*:*”。最后查看对接结果显示错误“ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3852, in doit
d.readDlg(dlgFile)
File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\Docking.py", line 105, in readDlg
self.ch = ConformationHandler(self.ligMol,
AttributeError: Docking instance has no attribute 'ligMol'”
2、用pymol,输入命令,remove solvent 移除溶剂,remove organic 移除小分子,发现配体还是没有移除。
最近刚开始接触分子对接,还望各位大神帮帮忙!
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