Re: [Open Babel] OBForceField in Python

[Rajarshi G. <rg...@in...>]

thanks a lot for the example

On Oct 4, 2008, at 3:20 PM, Tim Vandermeersch wrote:

> 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...>
>> GPG Fingerprint: D070 5427 CC5B 7938 929C  DD13 66A1 922C 51E7 9E84
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>>
>>
>>
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Rajarshi Guha  <rg...@in...>
GPG Fingerprint: D070 5427 CC5B 7938 929C  DD13 66A1 922C 51E7 9E84
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