int main(int argc, char **argv)
{
if (argc < 3) {
std::cerr << "Usage: " << argv[0] << " <molecule_file> <output_score_file>" << std::endl;
return 1;
}
unsigned long numAtoms = 0;
unsigned long numAromaticAtoms = 0;
unsigned long numCyclicAtoms = 0;
std::map<int, unsigned long> mass;
std::map<int, unsigned long> elem;
std::map<int, unsigned long> aromelem;
std::map<int, unsigned long> aliphelem;
std::map<int, unsigned long> hcount;
std::map<int, unsigned long> charge;
std::map<int, unsigned long> connect;
std::map<int, unsigned long> degree;
std::map<int, unsigned long> implicit;
std::map<int, unsigned long> rings;
std::map<int, unsigned long> size;
std::map<int, unsigned long> valence;
std::map<int, unsigned long> chiral;
std::map<int, unsigned long> hyb;
std::map<int, unsigned long> ringconnect;
unsigned long numBonds = 0;
unsigned long numSingleBonds = 0;
unsigned long numDoubleBonds = 0;
unsigned long numTripleBonds = 0;
unsigned long numAromaticBonds = 0;
unsigned long numRingBonds = 0;
OBConversion conv;
conv.SetInFormat(conv.FormatFromExt(argv[1]));
std::ifstream ifs(argv[1]);
conv.SetInStream(&ifs);
OBMol mol;
unsigned long molecule = 0;
while (conv.Read(&mol)) {
++molecule;
//if ((molecule % 1000) == 0)
// std::cout << molecule << std::endl;
FOR_ATOMS_OF_MOL (atom, mol) {
numAtoms++;
if (atom->IsAromatic()) {
numAromaticAtoms++;
aromelem[atom->GetAtomicNum()]++;
} else
aliphelem[atom->GetAtomicNum()]++;
if (atom->IsInRing())
numCyclicAtoms++;
mass[atom->GetIsotope()]++;
elem[atom->GetAtomicNum()]++;
hcount[atom->ExplicitHydrogenCount() + atom->ImplicitHydrogenCount()]++;
charge[atom->GetFormalCharge()]++;
connect[atom->GetImplicitValence()]++;
degree[atom->GetValence()]++;
implicit[atom->ImplicitHydrogenCount()]++;
rings[atom->MemberOfRingCount()]++;
for (int i = 3; i < 25; ++i)
if (atom->IsInRingSize(i))
size[i]++;
valence[atom->KBOSum() - (atom->GetSpinMultiplicity() ? atom->GetSpinMultiplicity() - 1 : 0)]++;
hyb[atom->GetHyb()]++;
ringconnect[atom->CountRingBonds()]++;
}
FOR_BONDS_OF_MOL (bond, mol) {
numBonds++;
if (bond->IsSingle())
numSingleBonds++;
else if (bond->IsDouble())
numDoubleBonds++;
else if (bond->IsTriple())
numTripleBonds++;
if (bond->IsAromatic())
numAromaticBonds++;
if (bond->IsInRing())
numRingBonds++;;
}
