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liuzihui

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注册: 2012-05-16
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专业: 食品科学基础

[求助] 用AutoDock处理配体的时候出现以下问题怎么办？求大神，本人小白已有1人参与

1.  ligand——> Torsion Tree——>Detect root 时出现了以下错误
Sorry, there are no Gasteiger parameters available for atom Nickel Semisepulchrates: : 0:NI17
Sorry, there are no Gasteiger parameters available for atom Nickel Semisepulchrates: : 0:NI17
ERROR *********************************************
Traceback (most recent call last):
  File "E:\Autodock\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "E:\Autodock\lib\site-packages\AutoDockTools\autotorsCommands.py", line 2389, in doit
mol.LPO.autoroot()
  File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 929, in autoroot
self.RBM.autoroot()
  File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 2139, in autoroot
if not b.leaf:
AttributeError: Bond instance has no attribute 'leaf'
2. 放弃寻找root后想直接存为pdbqt文件时又出现以下错误
ERROR *********************************************
Traceback (most recent call last):
  File "E:\Autodock\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "E:\Autodock\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1374, in doit
mol.LPO.write(filename)
  File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 888, in write
self.writer.write(mol, outputfilename)
  File "E:\Autodock\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1073, in write
ligand.torscount = len(ligand.allAtoms.bonds[0].get(lambda x:x.activeTors))
  File "E:\Autodock\lib\site-packages\MolKit\tree.py", line 622, in get
result = filter(selectionString, self.data)
  File "E:\Autodock\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'

配体pdb文件已上传求大神帮忙，指点迷津，拜托

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