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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