On 17 June 2010 14:47, Rob Soe <kym3p...@gmail.com> wrote:
> 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?
Have you considered simply using a STL container such as a std::map
from OBMol to OBFingerprint? Or simply iterating over a set of
molecules and push_back the OBFingerprint onto a vector?
> 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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>
>
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