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// g++ -I/usr/local/include/openbabel-2.0/ -static detect.cpp -o recall -L/usr/local/lib -lopenbabel -lz -linchi
#include <iostream>
#include <string>
#include <set>
#include <dirent.h>
#include <openbabel/obconversion.h>
#include <openbabel/mol.h>
void collect_inchi(std::set<std::string> &inchi1, const std::string &name1)
{
OpenBabel::OBConversion obconversion;
obconversion.SetInFormat("sdf");
obconversion.SetOutFormat("inchi");
obconversion.SetOptions("K", obconversion.OUTOPTIONS);
OpenBabel::OBMol mol;
bool notatend = obconversion.ReadFile(&mol, name1);
while (notatend)
{
std::string inchi = obconversion.WriteString(&mol);
if (!inchi.empty())
inchi1.insert(inchi);
mol.Clear();
notatend = obconversion.Read(&mol);
}
}
void print_errors(const std::set<std::string> &inchi1, const std::string &name2)
{
OpenBabel::OBConversion obconversion;
obconversion.SetInFormat("sdf");
obconversion.SetOutFormat("inchi");
obconversion.SetOptions("K", obconversion.OUTOPTIONS);
OpenBabel::OBMol mol;
bool notatend = obconversion.ReadFile(&mol, name2);
int i = 0;
while (notatend)
{
std::string inchi = obconversion.WriteString(&mol);
if (inchi.empty() || inchi1.find(inchi) == inchi1.end())
{
std::cout << name2 << " " << i << std::endl;
}
mol.Clear();
notatend = obconversion.Read(&mol);
i++;
}
}
int main(int argc,char **argv)
{
if(argc<3)
{
std::cerr << "Usage: " << argv[0] <<" ground_truth/ computed/" << std::endl;
return 1;
}
OpenBabel::obErrorLog.StopLogging();
std::string folder1(argv[1]);
std::string folder2(argv[2]);
DIR *dir;
struct dirent *ent;
size_t total = 0, identical = 0, computed = 0;
if ((dir = opendir (folder1.c_str())) != NULL)
{
while ((ent = readdir (dir)) != NULL)
{
std::string name1 = folder1 + ent->d_name;
std::string name2 = folder2 + ent->d_name;
if (name1.size() > 4 && name1.substr(name1.size()-4) == ".sdf")
{
std::set<std::string> inchi1;
collect_inchi(inchi1,name1);
print_errors(inchi1,name2);
}
}
closedir (dir);
}
else
{
std::cerr << "Unable to open directory " << argv[1] << std::endl;
return 1;
}
return(0);
}
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