Python3 translation of AutoDockTools
Install
Linux
python -m pip install git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3
Windows
python.exe -m pip install git+https://github.com/Valdes-Tresanco-MS/AutoDockTools_py3
Python3 translation of AutoDockTools
I have found an issue at:
MolKit\tree.py", line 940, in sort
sorted(self.data)
Error:
'<' not supported between instances of 'Residue' and 'Residue'
Using the script prepare_flexreceptor4.py
How I can fix this issue?
Many thanks in advance.
After installing your code with pip as described in the README file, how does one use prepare_ligand4.py?
On Windows, the prepare_ligand4 and prepare_receptor4 scripts report error "ModuleNotFoundError: No module named 'Support'". Seems that the script is looking for the files not included.
I found a possible issue at:
AutoDockTools\Utilities24\prepare_flexreceptor4.py
I try the following command on AutoDockTools_py3
python.exe AutoDockTools\Utilities24\prepare_flexreceptor4.py -r "Fib_MGTOOL.pdbqt" -g "Fib_RIGID.pdbqt" -x "Fib_FLEX.pdbqt" -s Fib_MGTOOL:P:THR22,Fib_MGTOOL:Q:GLY51
without any error, but also without any of the expected files as output. I try the same arguments and file on the official AutoDockTools and it generates the expected output.
Here is the pbdqt file of the example https://anonymousfiles.io/x0WrqlTn/
How I can fix this issue?
Many thanks in advance.
Line 116 of MolKit/mol2Parser.py
atmlines = [x.strip() for x in self.allLines[self.keysAndLinesIndices['@<TRIPOS>ATOM'][
Should be
atmlines = [x.split() for x in self.allLines[self.keysAndLinesIndices['@<TRIPOS>ATOM'][
Indeed, further in, build4LevelsTree expects atomlines to be a list of list of strings, and not a list of strings
Dear developer,
Thanks for sharing the code.
There isn't prepare_dpf4.py in Utilities24 directory but prepare_dpf42.py is.
Is it typo of setup.py?
'prepare_dpf4 = AutoDockTools.Utilities24.prepare_dpf4:main',
Thanks,
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