Ah - that is a very good point. There is a bug in the docs. However,
the second example should work fine:
vector<unsigned int> fp;
OBFingerPrint* pFP = OBFingerprint::FindFingerprint("FP2");
pFP->GetFingerprint(&mol,fp);
On 14 December 2011 16:14, Marianne Seijo <marianne.se...@epfl.ch> wrote:
> Hello Noel, yes, I saw it, and when I simply apply the GetDefault(),
>
> OBMol mol;
> ...
> vector<unsigned int> fp;
> OBFingerprint::GetDefault()->GetFingerprint(&mol, fp); //gets default
> size of fingerprint
>
> it did not work,
> I obtain a "error: ‘GetDefault’ is not a member of
> ‘OpenBabel::OBFingerprint’". Sorry for this look simple question. Probably
> something I have to check again.
>
>
>
> Marianne
>
>
> 2011/12/14 Marianne Seijo <marianne.se...@epfl.ch>
>>
>> Hello,
>>
>> I use the openbabel API and really exciting to the all the possibilities
>> of OB. I use C++.
>> Actually, I have a problem with the fingerprint of a molecule. Naively, I
>> create a small procedure to assign a fingerprint to a OBMol object
>> (fp is a global vector<unsigned int> variable)
>>
>> void Molecule::setFingerPrint (OBMol mol){
>> OBFingerprint *pFingerPrint;
>> pFingerPrint->GetFingerprint(&mol, fp);
>> }
>>
>> But a segmentation fault means that I make something wrong with this look
>> small and simple procedure
>>
>> Any help would be of a great help.
>>
>> Regards,
>>
>>
>> Marianne
>
>
>
>
> --
> ------------------------------------------------------
> Dr. Marianne Seijo
>
> Laboratory of Computational Systems Biotechnology (LCSB)
> Ecole Polytechnique Federale de Lausanne
>
> EPFL/SB/ISIC/LCSB
> CH H4 605
> Station 6
> CH-1015 Lausane
> Switzerland
> -----------------------------------------------------
>
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> Cloud Computing - Latest Buzzword or a Glimpse of the Future?
> This paper surveys cloud computing today: What are the benefits?
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------------------------------------------------------------------------------
Cloud Computing - Latest Buzzword or a Glimpse of the Future?
This paper surveys cloud computing today: What are the benefits?
Why are businesses embracing it? What are its payoffs and pitfalls?
http://www.accelacomm.com/jaw/sdnl/114/51425149/
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