Le 07/01/2012 13:16, N David Brown a écrit :
> I suppose we should ask: are there other chemical formats supported by
> OB which contain identifier labels for the atoms, and if so which
> property do those format parsers store the label in? It makes sense to
> adhere to convention, i.e. we should use the same property.
Unless I'm mistaken OBAtom::SetTitle does not seem to be used for any
of the formats, so it can probably be used.
> In response to your suggestion - the title is currently empty string for
> all the CIFs I've tried importing (presumably you know whether this will
> _always_ be the case?) so it makes sense to me to store the CIF label
> using OBAtom#SetTitle.
>
> Please let me know if you make this change soon, as I am eager to
> include it in my application!
It's a one-line change, so it would be easy. But I want to be sure
OBAtom::SetTitle() is the correct way to store an atom's name.
Geoff can you confirm ?
Vincent
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