Hi,
I'd like to bring to python a function that returns a list (or vector?) of RDKit molecules.
But I am lost in boost::python.
BOOST_PYTHON_MODULE(pyrogen) {
def("extract_ligands_from_coords_file",
coot::extract_ligands_from_coords_file);
}
boost::python::list
coot::extract_ligands_from_coords_file(const std::string &file_name) {
boost::python::list rdkit_mols_list;
std::vector<RDKit::ROMol *> mols_vec = my_get_mols(file_name);
for(unsigned int i=0; i<mols_vec.size(); i++) {
rdkit_mols_list.append(mols_vec[i]);
}
return rdkit_mols_list;
}
When I try to use it:
>>> m = pyrogen.extract_ligands_from_coords_mol('test.pdb')
TypeError: No to_python (by-value) converter found for C++ type: RDKit::ROMol
I am not sure what I should do (instead). At a guess, maybe I need to convert/wrap the
mols_vec[i] before using it in append()? Please advise.
Thanks,
Paul.
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