Hi,
I am not quite fluent with Boost.Python myself, but you could try this:
return RDKit::RWMOL_SPTR(regularized_mol);
or
return RDKit::ROMOL_SPTR(regularized_mol);
Eddie
On Jun 1, 2012, at 4:41 AM, Paul Emsley wrote:
>
> Hi,
>
> I've been trying to read boost python docs and I am lost...
>
> I'd like to return a PyObject *. I have a RDKit::RWMol, say - or a
> pointer to a new one if need be...
>
> // return a regularized molecule (copy of input with coordinates replaced)
> PyObject *
> coot::regularize(PyObject *mol_in_py) {
>
> RDKit::ROMol &mol =
> boost::python::extract<RDKit::ROMol&>(mol_in_py); // thanks Uwe H
> .. do stuff ..
> // construct return value
> RDKit::RWMol *regularized_mol = new RDKit::RWMol(mol); // needs
> boostifying?
> update_coords(regularized_mol); // replace with refined positions
>
> return somehow_wrap(regularized_mol);
>
> }
>
> What is somehow_wrap()? What should I have read to find this out for
> myself?
>
> Cheers,
>
> Paul.
>
>
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