Thanks Greg,
Based on the links, I will try option 3, cause my number of matrixes is a
parameter of my function.
BR,
Guillaume
De : Greg Landrum <greg.land...@gmail.com>
Date : mardi, 8 mai 2018 à 15:30
À : Guillaume GODIN <guillaume.go...@firmenich.com>
Cc : RDKit Discuss <rdkit-discuss@lists.sourceforge.net>
Objet : Re: [Rdkit-discuss] returning multiples matrixes in python
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
<guillaume.go...@firmenich.com<mailto:guillaume.go...@firmenich.com>> 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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