Dima,
"_atom_site_label" came from the old post I found on this list at the
link provided (and repeated here).
http://sourceforge.net/p/openbabel/mailman/openbabel-devel/thread/caokanmena-r1f+n_ggvn00lj_cegtvydmxzcxaado1d+spg...@mail.gmail.com/
but it is not clear to me how I access this data, or your suggestion that
the actual data item is "_atom_site.label_atom_id"
I tried iterating over the molecule using OBMolAtomIter(mol) and looking
for HasData("_atom_site") or ("_atom_site.label_atom_id") as the above link
seems to suggest, but did not find any information.
BTW, I'm working in python.
Cheers,
--Jim
On Fri, Jul 18, 2014 at 8:52 AM, Dmitri Maziuk <dmaz...@bmrb.wisc.edu>
wrote:
> On 7/17/2014 4:54 PM, Stefano Forli wrote:
> > Jim,
> > I don't know which language you are using, but in Python I do it by
> iterating the atoms in
> > a given residue, then using them as argument for the GetAtomID() method
> of the residue.
>
> Not sure what OP means by _atom_site_label, but _atom_site.label_atom_id
> is atom *name* typically like CG1 or N or H''. The best you can do in OB
> is concatenate element and atom index; the element is in
> OBElementTable.GetSymbol( atomicnum ).
>
> Dima
>
>
>
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