> I was planning to just make the whole keywords a OBGenericData stored in
> OBMol. For molecular specification section I plan to only read coordinates
> and connectivity, if they are present, since those are enough to build a
> molecule. Is this reasonable?
There's some support already for writing keywords, so you'll want to do a few
things (from src/formats/gaussformat.cpp)
> OBPairData *pd = (OBPairData *) pmol->GetData("model");
> if(pd)
> model = pd->GetValue();
>
> pd = (OBPairData *) pmol->GetData("basis");
> if(pd)
> basis = pd->GetValue();
>
> pd = (OBPairData *) pmol->GetData("method");
Also, you should be careful about the wide variety of coordinate formats.
That's mainly the reason I've stayed away with a 10' pole.
But yes, it's a reasonable start.
Thanks,
-Geoff------------------------------------------------------------------------------
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