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Issue with molfile_to_params.py #5

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mganjuri opened this issue Apr 29, 2024 · 0 comments
Open

Issue with molfile_to_params.py #5

mganjuri opened this issue Apr 29, 2024 · 0 comments

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@mganjuri
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I have encountered an issue while trying to use the molfile_to_params.py script from the ASiteesign tool. Despite correctly installing and testing the tool with provided examples, I encountered errors when attempting to generate parameter files using molfile_to_params.py.
Error Message:
bash parm.sh
Traceback (most recent call last):
File "/usr/lib/python2.7/runpy.py", line 174, in _run_module_as_main
"main", fname, loader, pkg_name)
File "/usr/lib/python2.7/runpy.py", line 72, in _run_code
exec code in run_globals
File "/media/mostafa/DATA/Project/project_bin/bin/AsiteDesign/7wab_second_flexpep/molfile_to_params.py", line 26, in
from rosetta_py.io.mdl_molfile import *
ImportError: No module named rosetta_py.io.mdl_molfile

python2 molfile_to_params.py
Traceback (most recent call last):
File "molfile_to_params.py", line 26, in
from rosetta_py.io.mdl_molfile import *
ImportError: No module named rosetta_py.io.mdl_molfile

python3 molfile_to_params.py
File "molfile_to_params.py", line 171
print "WARNING: atom %s has valence > 4" % atom.name
^
SyntaxError: Missing parentheses in call to 'print'. Did you mean print("WARNING: atom %s has valence > 4" % atom.name)?

I have tried running the script with both Python 2 and Python 3, but encountered different errors as outlined above.

Any assistance or guidance on resolving this issue would be greatly appreciated.

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