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用autodocktools查看vina对接结果,用show interaction看对接作用的时候出错,如下
求大神帮忙看看应如何解决
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 ====
>>> over-all best vina_energy= -6.3
ERROR *********************************************
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\autoanalyzeCommands.py", line 3087, in doit
self.build()
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2912, in build
self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__
self.build(detect_pi=detect_pi)
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build
self.buildCloseContactAtoms(percentCutoff) #
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms
self.macro_atoms, percentCutoff=percentCutoff)
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select
bigC = Numeric.resize(c, (lenC, lenC, 3))
File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize
a = concatenate( (a,)*n_copies)
MemoryError |
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