[Rdkit-discuss] Python argument types did not match C++ signature

[Paul E. <pe...@mr...>]

Hi RDKitters,

I'm a bit lost with boost::python/RDKit/MacOSX.

I have a boost::python function:

    RDKit::ROMol *hydrogen_transformations(const RDKit::ROMol &r);


which is exposed like this:

BOOST_PYTHON_MODULE(pyrogen) {

    def("hydrogen_transformations", hydrogen_transformations, return_value_policy<manage_new_object>());

}

When I run this on my computers (RHEL6, Ubuntu, Fedora), it compiles and runs fine fine.  When Bill Scott tries on his Mac, at run-time he gets:

   File "/sw/lib/python2.7/site-packages/coot/pyrogen.py", line 607, in make_restraints
     sane_H_mol = pyrogen_boost.hydrogen_transformations(m_H)
Boost.Python.ArgumentError: Python argument types in
     pyrogen_boost.hydrogen_transformations(Mol)
did not match C++ signature:
     hydrogen_transformations(RDKit::ROMol)
  

Where m_H is created like this:

m_H = AllChem.AddHs(m)

and has type:

<class 'rdkit.Chem.rdchem.Mol'>

I'm not following why a Mol is not an RDKit::ROMol.

I'd appreciate any insight.

We are using slightly different versions of Boost (1.54 vs boost1.53.python27) and RDKit_2014_03_1.

Thanks,

Paul.