On Wed, Sep 9, 2015 at 2:21 AM, <duanbao...@iccas.ac.cn> wrote:
>
> Hi all,
>
>
> I tried to calculate other similarity coefficient (Dice, Russell,
> etc.) through babel C ++ API. Firstly, I tried to test the Tanimoto()
> function through C++ API, the main function of program is as follow:
>
> -----------------------------------------------------------------------------
> #include <iostream>
> #include<openbabel/obconversion.h>
> #include<openbabel/mol.h>
> #include<openbabel/fingerprint.h>
> #include<openbabel/generic.h>
> using namespace std;
> using namespace OpenBabel;
> int main (int argc, char **argv)
> {
>
> double sim_coefficient;
> OBConversion obconversion;
> obconversion.SetInFormat("sdf");
> obconversion.SetOutFormat("sdf");
> OBMol mol,mol2;
>
> ifstream input(argv[1]);
>
> obconversion.Read(&mol,&input);
>
> vector<unsigned int> fp1,fp2;
> OBFingerprint *pFP = OBFingerprint::FindFingerprint("FP2");
>
> pFP->GetFingerprint(&mol,fp1);
>
>
> bool notatend = obconversion.ReadFile(&mol2,argv[2]);
> while (notatend)
> {
> pFP->GetFingerprint(&mol2,fp2);
> sim_coefficient= OBFingerprint::Tanimoto(fp1,fp2);
> mol2.Clear();
> notatend = obconversion.Read(&mol2);
> }
> input.close();
> return 0;
> }
>
Could you provide the example sdf files which shows the problem?
Thanks,
Jeff
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