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PostPosted: Sun Sep 13, 2015 1:32 am 
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Joined: Sun Sep 13, 2015 12:02 am
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I am trying to justify to my PI that PyRx would be worth buying to check our small molecule library against a few macromolecules however; I cannot get it to work at all. I have PyRx 0.8 on a windows 8.1; I am trying to dock small molecules to a large enzyme (the yeast proteasome pdb ID: 1ryp)
My most recent attempt is: I have reduced the size to be more manageable and re-saved as a pdb file then converted the new truncated system to pdbqt with Babel. However, I am consistently receiving this error

Error in : <bound method VSModel.PrepareReceptorMol of <PyRx.vsModel.VSModel instance at 0x08EEDDC8>>
Python 2.6.5 (r265:79096, Mar 19 2010, 21:48:26) [MSC v.1500 32 bit (Intel)] on win32
Type "help", "copyright", "credits" or "license" for more information.
>>> member _bndIndex_ not found C:\Program Files (x86)\PyRx\lib\site-packages\PyRx\molNavigator.pyc

The ligand has no such issues. Any idea on how to correct this issue?

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