Hi
Thanks a lot for the suggestions. I can now set and retrieve such data.
Currently, I am trying to save the fingerprint information to each molecule.
I am using GetFingerprint() (from OBFingerprint) and it generates a vector
of unsigned int (vector<unsigned int>).
May I ask which OBGenericData class I should use to store such vector info?
Thanks so much for your help.
Rob
On Tue, Jun 8, 2010 at 11:15 PM, Tim Vandermeersch <
tim.vandermeer...@gmail.com> wrote:
> On Tue, Jun 8, 2010 at 12:06 AM, Rob Soe <kym3p...@gmail.com> wrote:
> > 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?
>
> Yes, but the attribute is the name for your data. SetValue and
> GetValue should be used for setting the temperature.
>
> sim->SettAttribute("temp");
> sim->SetValue(strTemp.c_str())
> mol.SetData(sim)
>
> To retrieve:
>
> OBSetData *data = mol.GetData("temp");
>
> Tim
>
> > 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
> > <ge...@geoffhutchison.net> 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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