Re: [Open Babel] getting MMFF94 atom types

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

Hi Rajarshi,

It is not possible to get the MMFF94 atom types trough OBTypeTable.
This is because the MMFF94 atom types are more complex. (compared to
openbabel's internal types)

However, you can get the MMFF94 type by calling
OBForceField::Setup(mol) on the molecule. Next the atom types are
retrieved with OBForceField::GetAtomTypes(mol). (This gives you the
integer atom types)

The API documentation includes some sample code:
http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBForceField.shtml#a41fd7cce6a9cf2e56ca603de7fbc507

For version 3, it is planned to have the types available without using
the OBForceField class.

Tim

On Fri, Sep 26, 2008 at 10:28 PM, Rajarshi Guha <rg...@in...> wrote:
> Hi, I'd like to process a set of molecules, to check whether they can
> be typed using the MMFF94 scheme. I took a look at http://
> openbabel.org/api/2.2.0/classOpenBabel_1_1OBTypeTable.shtml but it
> does not list the MMFF94 typing scheme.
>
> Given that the force field is MMFF94, are there any plans to include
> the MMFF94 scheme in the type table? Or is it already there somewhere?
>
> Thanks,
>
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