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> 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
> MOBILE +41 (0)79 536 1039
> Firmenich SA
> RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
>
> ------------------------------
> *De :* Greg Landrum <greg.land...@gmail.com>
> *Envoyé :* jeudi 13 octobre 2016 10:40
> *À :* Guillaume GODIN; 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> 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
>>
>>
>> **********************************************************************
>> DISCLAIMER
>> This email and any files transmitted with it, including replies and
>> forwarded copies (which may contain alterations) subsequently transmitted
>> from Firmenich, are confidential and solely for the use of the intended
>> recipient. The contents do not represent the opinion of Firmenich except to
>> the extent that it relates to their official business.
>> **********************************************************************
>>
>
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