Re: [Rdkit-discuss] adding MORSE & RDF to 3D descriptors

[Guillaume G. <Gui...@fi...>]

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
MOBILE          +41 (0)79 536 1039
        Firmenich SA
        RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8

________________________________
De : Greg Landrum <gre...@gm...>
Envoyé : jeudi 13 octobre 2016 10:40
À : Guillaume GODIN; rdk...@li...
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" <Gui...@fi...<mailto:Gui...@fi...>> 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
MOBILE          +41 (0)79 536 1039
        Firmenich SA
        RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8


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