Hi,
Thanks a lot for the suggestions.
I have this plan that I am trying to work out. I am planning to use
OBSetData() and use SetAttribute() to set a string (converted from a float
number that I want to associate the molecule with).
Here is the code:
//Float to String conversion
ostringstream buffer;
double temp=0.987;
buffer << temp;
string strTemp = buffer.str();
//End
//Storing data using OBSetData()
OBSetData *sim = new OBSetData();
sim->SetAttribute(strTemp.c_str());
mol.SetData(sim);
//End
So now the 'mol' should have the attribute data?
I am not sure how I can access such attribute data. I tried to use
mol.getData() but it seems not working.
Thanks!
Rob
On Mon, Jun 7, 2010 at 2:48 PM, Geoffrey Hutchison <[email protected]
> wrote:
> > You need create an OBPairData (a subclass of OBGenericData), and apply
> > it to the molecule using OBMol.SetData. I usually grep the OpenBabel
> > source for examples of things.
>
> There are also working examples in the API documentation, e.g. (see the
> Detailed Description):
>
> http://openbabel.org/api/2.2.0/classOpenBabel_1_1OBGenericData.shtml
>
> Cheers,
> -Geoff
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