> I was thinking about the OBAtom level by defining a PartialCharge object that
> has two attributes: the model of the charge and the value, then OBAtom will
> have a vector of the PartialCharge object like this
> std::vector<PartialCharge> _pcharge
That seems a bit weird. Think about how someone would want to access the data.
You'd want to query the OBAtom to find out if it has the particular attribute
and then get it.
If you're trying to do key/value on the OBAtom, use OBPairData
(http://openbabel.org/api/2.3/classOpenBabel_1_1OBPairData.shtml
<http://openbabel.org/api/2.3/classOpenBabel_1_1OBPairData.shtml>) or
OBPairFloatingPoint
In that case, you can easily call OBAtom *atom ->HasData("MullikenCharge")
http://openbabel.org/api/2.3/classOpenBabel_1_1OBGenericData.shtml
<http://openbabel.org/api/2.3/classOpenBabel_1_1OBGenericData.shtml>
Hope that helps,
-Geoff------------------------------------------------------------------------------
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