报错内容如下，求具体原因，似乎时键长出问题了，小分子是用chemdraw画的
Traceback (most recent call last):
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 2389, in doit
    mol.LPO.autoroot()
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 929, in autoroot
    self.RBM.autoroot()
  File "D:\Program Files (x86)\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'

估计是小分子用chemdraw画后有问题，你用chemdraw画了还优化了吗？什么立场优化的？

换用ubuntu下的Autodock遇到同样的问题，检查了结构也没发现有问题，求大神指导方向

还没有