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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