请问ligand处理时无法检测root，choose torsions报错

mzbylzs

大家好
        我用ZINC上下载的mol2格式，用chem3D转的pdb格式的tetradotoxin作为配体，
Autodock在处理TTX时，检测root与choose torsions会报错，内容为
Traceback (most recent call last):
  File "F:\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 2389, in doit
    mol.LPO.autoroot()
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 929, in autoroot
    self.RBM.autoroot()
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 2139, in autoroot
    if not b.leaf:
AttributeError: Bond instance has no attribute 'leaf'



与
Traceback (most recent call last):
  File "F:\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1374, in doit
    mol.LPO.write(filename)
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 888, in write
    self.writer.write(mol, outputfilename)
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in write
    ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
  File "F:\MGLTools-1.5.6\lib\site-packages\MolKit\tree.py", line 622, in get
    result = filter(selectionString, self.data)
  File "F:\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in <lambda>
    ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
AttributeError: Bond instance has no attribute 'activeTors'

请问可能是分子结构的问题嘛？用示例的hsg1与Ind可以顺利做到对接完，但换成自己要做的pdb就有很多问题
系统为win7 32位，谢谢！！

mzbylzs

请问计算到最后，analysis-dockings-show interactions，报错为
ValueError: dimensions too large.
该怎么修改才能继续呢

mzbylzs

后续用pymol做了

白杨

autodock 打开ligand时可以选择mol2格式打开，试一下这样会不会报错？