import com.actelion.research.chem.MolecularFormula;
import com.actelion.research.chem.Molecule;
import com.actelion.research.chem.MolfileCreator;
import com.actelion.research.chem.SmilesParser;
import com.actelion.research.chem.StereoMolecule;


public class smiles2mol {

	public static void main(String[] args) {
		String smiles = "\n" + 
				"    CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCC3=CC=CC=C3N(C2=O)CC(=O)O\n";
		
		smiles = smiles.trim();
		StereoMolecule mol = new StereoMolecule();
		try {
			new SmilesParser().parse(mol, smiles);

			//System.out.println(new MolecularFormula(mol).getFormula()); //works
			MolfileCreator mfc = new MolfileCreator(mol);
			System.out.println(mfc.getMolfile());
		}
		catch (Exception e) {

			System.out.println("Exception: "+e.getMessage());
		}


	}

}