Hi Greg,

So I fix the compilation issues for python but I have a segmentation fault 
error and I cannot find the error in RDF part...


Could you take a look please ?


BR,


Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
MOBILE          +41 (0)79 536 1039
        Firmenich SA
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________________________________
De : Greg Landrum <greg.land...@gmail.com>
Envoyé : jeudi 13 octobre 2016 11:24
À : Guillaume GODIN
Cc : rdkit-discuss@lists.sourceforge.net
Objet : Re: [Rdkit-discuss] adding MORSE & RDF to 3D descriptors

ha! that was a fun one.
The compile guards at in RDF.h:
https://github.com/thegodone/rdkit/blob/master/Code/GraphMol/Descriptors/RDF.h#L44
and MORSE.h:
https://github.com/thegodone/rdkit/blob/master/Code/GraphMol/Descriptors/MORSE.h#L44
are wrong.

By the way, the syntax:
std::vector<std::vector<double>>
like you see here:
https://github.com/thegodone/rdkit/blob/master/Code/GraphMol/Descriptors/MORSE.cpp#L159

is an error with most compilers. It should be:
std::vector<std::vector<double> >

On Thu, Oct 13, 2016 at 10:53 AM, Guillaume GODIN 
<guillaume.go...@firmenich.com<mailto:guillaume.go...@firmenich.com>> wrote:

Dear Greg,


Thanks for the tip, but same error after adding the if statement.


All the cpp & cpp test works fine, but I have not clue why python wrap failed.


BR,


Guillaume



Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645<tel:%2B41%20%280%2922%20780%203645>
MOBILE          +41 (0)79 536 1039<tel:%2B41%20%280%2979%20536%201039>
        Firmenich SA
        RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8

________________________________
De : Greg Landrum <greg.land...@gmail.com<mailto:greg.land...@gmail.com>>
Envoyé : jeudi 13 octobre 2016 10:40
À : Guillaume GODIN; 
rdkit-discuss@lists.sourceforge.net<mailto:rdkit-discuss@lists.sourceforge.net>
Objet : Re: [Rdkit-discuss] adding MORSE & RDF to 3D descriptors

Guillaume,

I'm not sure if this is everything, but you definitely need to put an
#ifdef RDK_BUILD_DESCRIPTORS3D
block around the definition of MORSEs and RDFs in the Python wrapper code.

-greg





On Thu, Oct 13, 2016 at 10:25 AM +0200, "Guillaume GODIN" 
<guillaume.go...@firmenich.com<mailto:guillaume.go...@firmenich.com>> wrote:


Dear All,


I trying to expose in python two vector of 3D descriptors but when I compile 
have got this error message


[ 96%] Built target rdMolHash

[ 96%] Building CXX object 
Code/GraphMol/Descriptors/Wrap/CMakeFiles/rdMolDescriptors.dir/rdMolDescriptors.cpp.o

[ 98%] Built target ChemReactions

[ 99%] Built target testReaction

[ 99%] Built target testReactionFingerprints

[100%] Built target rdChemReactions

/Users/mbp/Github/rdkit_mine/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:115:29:
 error: no member named 'RDF' in namespace 'RDKit::Descriptors'

  res = RDKit::Descriptors::RDF(mol, confId);

        ~~~~~~~~~~~~~~~~~~~~^

/Users/mbp/Github/rdkit_mine/Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp:125:29:
 error: no member named 'MORSE' in namespace 'RDKit::Descriptors'

  res = RDKit::Descriptors::MORSE(mol, confId);

        ~~~~~~~~~~~~~~~~~~~~^

2 errors generated.


My code is there : 
https://github.com/thegodone/rdkit/commit/11ee527c132ce34346be843b7fd98453298e40a3


Do you know how to fix this please, I need to check the computation and improve 
the speed ?


Best regards,


Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645<tel:%2B41%20%280%2922%20780%203645>
MOBILE          +41 (0)79 536 1039<tel:%2B41%20%280%2979%20536%201039>
        Firmenich SA
        RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8


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