Is this an anaconda provided package? Is there a contact name?
On 8 March 2016 at 18:39, cgram <colingram...@gmail.com> wrote:
> 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?
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/make3D-forcefield-error-tp4659208.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
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