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ming142007铁杆木虫 (职业作家)
化学百科
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[求助]
autodock tool导入macromolecule后再导入ligand就出错了
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autodock tool导入macromolecule后再导入ligand就出错了，弹出内容如下，求助，不知道是什么原因： Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32 Type "copyright", "credits" or "license()" for more information. **************************************************************** Personal firewall software may warn about the connection IDLE makes to its subprocess using this computer's internal loopback interface. This connection is not visible on any external interface and no data is sent to or received from the Internet. **************************************************************** IDLE 1.2.2 ==== No Subprocess ==== >>> 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\AutoDockTools\autostartCommands.py", line 964, in doit ps = subprocess.Popen(args) File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__ errread, errwrite) File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child startupinfo) WindowsError: [Error 2] 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\AutoDockTools\autostartCommands.py", line 964, in doit ps = subprocess.Popen(args) File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__ errread, errwrite) File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child startupinfo) WindowsError: [Error 2] adding gasteiger charges to ADTPDBHSA 1H9Z:A:HOH2001:O and 1H9Z:A:HOH2001:O have the same coordinates 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\AutoDockTools\autotorsCommands.py", line 1008, in doit initLPO4(mol, cleanup=cleanup) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 292, in initLPO4 root=root, outputfilename=outputfilename, cleanup=cleanup) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1019, in __init__ detect_bonds_between_cycles=detect_bonds_between_cycles) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 768, in __init__ delete_single_nonstd_residues=False) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 143, in __init__ self.addCharges(mol, charges_to_add) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 229, in addCharges chargeCalculator.addCharges(mol.allAtoms) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\MolKit\chargeCalculator.py", line 80, in addCharges babel.assignHybridization(atoms) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization self.valence_two() File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two angle1 = bond_angle(k.coords, a.coords, l.coords) File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\util.py", line 47, in bond_angle raise ZeroDivisionError("Input used:", a, b, c) ZeroDivisionError: ('Input used:', [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999]) |
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2楼2013-04-05 22:23:45
