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[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
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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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