Hi Guillaume,
I don't think I have any specific example for this, but there's some sample
code here on how to return a numpy array using boost::python (which is what
the RDKit uses for the wrappers):
https://stackoverflow.com/a/34023333
If you know how many elements the tuple will have when you're writing the
code, you can use python::make_tuple:
https://github.com/rdkit/rdkit/blob/f4529c910e546af590c56eba01f96e9015c269a6/Code/Geometry/Wrap/Point.cpp#L20
or you can just create a python::list in C++ and return it as a tuple.
Here's an example:
https://github.com/rdkit/rdkit/blob/020024ee5cb612781239e4ca152a4a51f6ff1b1d/Code/GraphMol/MolInterchange/Wrap/rdMolInterchange.cpp#L29
-greg
On Tue, May 8, 2018 at 6:57 AM Guillaume GODIN <
[email protected]> wrote:
> Dear All,
>
>
>
> I’m working on a c++ reimplementation of random Coulomb matrix generator
> via RDKit. I was able to generate one matrix per conformer but how to pass
> multiples matrixes per conformer ? At the end I need a list of matrixes in
> numpy for each conformer.
>
>
>
> Best regards,
>
>
>
> Guillaume
>
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