#include "oechem.h" #include using namespace std; using namespace OEChem; using namespace OESystem; int main() { OELibraryGen libgen("[O:1]=[C:2][Cl:3].[N:4]>>[O:1]=[C:2][N:4]"); libgen.SetExplicitHydrogens(false); libgen.SetValenceCorrection(true); OEGraphMol mol; OEParseSmiles(mol,"CC(=O)Cl"); libgen.SetStartingMaterial(mol,0); mol.Clear(); OEParseSmiles(mol,"NCC"); libgen.SetStartingMaterial(mol,1); OEIter product; for (product = libgen.GetProducts();product;++product) { std::string smi; OECreateCanSmiString(smi,product); cout << "smiles = " << smi << endl; } return 0; }