Re: [Open Babel] OBForceField in Python

[Tim V. <tim...@gm...>]

Hi Rajarshi,

Here is a small example:

import pybel
import openbabel

ff = openbabel.OBForceField.FindType("MMFF94")  # <--------
if not ff:
  print "Error: force field not found"
  exit()

mol = pybel.readstring("smi", "CCC")
ff.SetLogToStdOut()
ff.SetLogLevel(2)
if not ff.Setup(mol.OBMol):
  print "Error: could not setup force field"
  exit()

The FindType function returns an instance of the force field.

Tim

On Mon, Sep 29, 2008 at 4:40 PM, Rajarshi Guha <rg...@in...> wrote:
> Hi, I'm using the openbabel Python module to get at the OBForceField
> stuff.
>
> However, if I do:
>
> ff = OBForceField()
>
> it says that there is no constructor defined. However looking at the
> Pybel sources I thought that something on the lines of
>
> ff = OBForceField( OBForceField.FindType('MMFF94')
>
> would work. But now it says the constructor will take exactly 1
> argument.
>
> I'm a little confused as to how one should use the force field
> methods from Python and any pointers would be appreciated.
>
> -------------------------------------------------------------------
> Rajarshi Guha  <rg...@in...>
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