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Question about use alpha, beta, gumma cyclodextrin for doking #19

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AlexanderPavlovsky opened this issue Nov 4, 2023 · 0 comments
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@AlexanderPavlovsky
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I want to do docking using cyclodextrin and molecule, without using protein. Can you please tell me if it can be done somehow? Because if I load cyclodextrin into the Target field, the program gives an error.

Error message:
AMDOCK: NEW PROJECT...
AMDOCK: Defining Initial Parameters...
AMDOCK: DOCKING_PROGRAM: AutoDock4
AMDOCK: WDIR: C:\Users\alexa\Desktop\AMDock\new2
AMDOCK: Traceback (most recent call last):
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\AMDock\input_tab.py", line 1092, in prepare_receptor
AMDOCK:
AMDOCK: self.target_info = PDBINFO(self.AMDock.target.input)
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\AMDock\tools.py", line 191, in init
AMDOCK:
AMDOCK: self.center = self.mol.getCenter()
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\MolKit\molecule.py", line 1578, in getCenter
AMDOCK:
AMDOCK: self.center = sum(coords)/(len(coords)*1.0)
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\numpy\oldnumeric\functions.py", line 22, in sum
AMDOCK:
AMDOCK: return np.sum(x, axis)
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\numpy\core\fromnumeric.py", line 2076, in sum
AMDOCK:
AMDOCK: initial=initial)
AMDOCK: File "C:\Users\alexa\Downloads\AMDock-win-master\AMDock-win-master\lib\site-packages\numpy\core\fromnumeric.py", line 84, in _wrapreduction
AMDOCK:
AMDOCK: return reduction(axis=axis, out=out, **passkwargs)
AMDOCK: TypeError
AMDOCK: :
AMDOCK: 'ChainSet' object is not callable
AMDOCK:

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