AUTODOCK柔性残基标记时出问题
本帖最后由 pdh1015 于 2013-11-20 20:26 编辑求助：AUTODOCK柔性残基标记时出问题
我的操作：所有操作均在ADT中进行
1、去水、加氢
Add标记柔性残基时报错，如下：
IDLE 1.2.2 ==== No Subprocess ====
>>> The following nonpolar hydrogens had more than one bond
22PAD:A:SER70:HN2-2 bonds
22PAD:A:SER70:HA2-2 bonds
22PAD:A:CYS213:HA1-2 bonds
22PAD:A:CYS213:HC-2 bonds
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\Pmv\selectionCommands.py", line 924, in doit
escapeCharacters)
File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\MolKit\stringSelector.py", line 82, in select
msg = msg + str(m)
UnicodeEncodeError: 'ascii' codec can't encode character u'\uff0c' in position 5: ordinal not in range(128)
2、去水、加氢
Add标记柔性残基时报错，如下：
IDLE 1.2.2 ==== No Subprocess ====
>>> The following nonpolar hydrogens had more than one bond
22PAD:A:SER70:HN2-2 bonds
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\Pmv\selectionCommands.py", line 924, in doit
escapeCharacters)
File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\MolKit\stringSelector.py", line 82, in select
msg = msg + str(m)
UnicodeEncodeError: 'ascii' codec can't encode character u'\uff0c' in position 5: ordinal not in range(128)
求高人指点两次不同报错原因及解决办法 所有的问题都在于，你没有赋予原子 为AD4类型。 在ADT中加氢等处理完后，要点选Edit里面的 Edit--Atoms--Assign AD4 types 嗯，我下次对接时再尝试下，这个问题可能是由于我用ChemBio3D删除小分子和水造成的，不过在记事本里删除小分子和水后就不再有这类问题 pdh1015 发表于 2013-11-22 09:28 static/image/common/back.gif
嗯，我下次对接时再尝试下，这个问题可能是由于我用ChemBio3D删除小分子和水造成的，不过在记事本里删除小 ...
呵呵,问题解决了就好！估计ChemD的格式保存与adt的处理有冲突，不是标准的pdb格式。
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