make3D forcefield error

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make3D forcefield error

cgram
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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Re: make3D forcefield error

Noel O'Boyle
Administrator
Is this an anaconda provided package? Is there a contact name?

On 8 March 2016 at 18:39, cgram <[hidden email]> 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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