Dear Vincent,
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.
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!
Sincere thanks,
David
On 7 January 2012 10:00, Vincent Favre-Nicolin <
vinc...@users.sourceforge.net> wrote:
> Dear David,
>
> Le 07/01/2012 00:41, N David Brown a écrit :
> > I'm trying to read the actual labels specified in a CIF which I've
> > imported using an OBConversion into an OBMol.
> >
> > Could someone please briefly explain how I do this? I can't see a
> > relevant property and my flailing attempts to print out OBGenericData
> > info haven't got me anywhere!
>
> Currently the CIF module reads the label (_atom_site_label) for each
> atom (if present), but indeed it is not passed to the OBAtom or OBMol
> object, because I am not sure either wher to store this information (and
> most formats do not store this label).
>
> In the mmcif format however, the atom labels are stored for each atom
> in the OBResidue object, and you can access it as OBResidue.GetAtomID()
>
> It would be easy to also read it for the cif format, if someone tells
> me where it should be stored (e.g. OBAtom::SetTitle ?).
>
> Vincent
> --
> Vincent Favre-Nicolin http://inac.cea.fr
>
> CEA/Grenoble Institut Nanosciences & Cryogénie
> Laboratoire SP2M/Nano-structures et Rayonnement Synchrotron
> 17, rue des Martyrs
> 38054 Grenoble Cedex 9 - France
>
> Université Joseph Fourier http://www.ujf-grenoble.fr
>
> tél: (+33) 4 38 78 95 40 fax: (+33) 4 38 78 51 38
>
>
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