?Ho yes, sorry I didn't see that!
thanks
Dr. Guillaume GODIN
Principal Scientist
Chemoinformatic & Datamining
Innovation
CORPORATE R&D DIVISION
DIRECT LINE +41 (0)22 780 3645
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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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