Vincent, did you hear anything about this in the end? I've been waiting to
hear more for several weeks now.
David
On 7 January 2012 14:25, Vincent Favre-Nicolin <
vinc...@users.sourceforge.net> wrote:
> 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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