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#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/fingerprint.h>
#include <iomanip>
using namespace OpenBabel;
int main(int argc,char **argv)
{
if(argc==2)
{
//Make a fingerprint of type FP2(the default)
//Equivalent to babel filename.xxx -ofpt -xo
const char* filename = argv[1];
OBConversion conv;
//Read in a molecule from a file of any format
OBMol mol;
OBFormat* pFormat = conv.FormatFromExt(filename);
if(pFormat && conv.SetInFormat(pFormat) && conv.ReadFile(&mol, filename))
{
//Get a pointer to the OBFingerprint class with id=="FP2"
OBFingerprint* fptype = OBFingerprint::FindType("FP2");
//Make a fingerprint of the default size from the molecule
std::vector<unsigned> fptvec;
if(fptype->GetFingerprint(&mol, fptvec))
{
//Output the fingerprint as hexadecimal, with six 32bit words per line
for(int i=fptvec.size()-1;i>=0;i--)
{
std::cout << std::hex << std::setfill('0') << std::setw(8) << fptvec[i] << " " ;
if((fptvec.size()-i)%6==0)
std::cout << std::endl;
}
}
std::cout << std::endl;
}
}
else
std::cout << "Usage:\n" << argv[0] << " filename.xxx" << std::endl;
return 0;
}
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