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 ------------------------------------------------------------------------------ Want fast and easy access to all the code in your enterprise? Index and search up to 200,000 lines of code with a free copy of Black Duck Code Sight - the same software that powers the world's largest code search on Ohloh, the Black Duck Open Hub! Try it now. http://p.sf.net/sfu/bds _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
