#include "oechem.h" #include using namespace OESystem; using namespace OEChem; using namespace std; void ListAtomicNumbers(OEMolBase &mol) { OEIter atom; OEAtomBase *aptr; for (atom=mol.GetAtoms(); atom; ++atom) { aptr = atom; cout << aptr->GetAtomicNum() << endl; } } int main() { OEMol mol; OEParseSmiles(mol, "c1ccccc1"); ListAtomicNumbers(mol); return 0; }