I am trying to generate 3D coordinates of a molecule using the make3D()
function in Pybel. I create a simple molecule using
mol = pybel.readstring("smi", <some string>)
and then call
mol.make3D()
This results in the following error:
File "C:\Anaconda\lib\site-packages\pybel.py", line 471, in make3D
self.localopt(forcefield, steps)
File "C:\Anaconda\lib\site-packages\pybel.py", line 438, in localopt
ff = _forcefields[forcefield]
KeyError: 'mmff94'
I only have this problem when running the script on Windows, it seems to
work in UNIX. Can anyone help me out?
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