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;
}
-----------------------------------------------------------------------
But the Tanimoto coefficient obtained by this code is not identical to the
result using babel program directly. Would you like to give me some help about
this problem? Thanks in advance.
Best Regards
Duan Baogen
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