Taking this off list for the moment.
On Fri, Oct 14, 2016 at 7:14 AM, Guillaume GODIN <
guillaume.go...@firmenich.com> wrote:
> 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
> RUE DES JEUNES 1 | CASE POSTALE 239 | CH-1211 GENEVE 8
>
> ------------------------------
> *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> 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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