Guillaume,
I'm not sure if this is everything, but you definitely need to put an#ifdef
RDK_BUILD_DESCRIPTORS3Dblock 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> 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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