gistfile1.cs

namespace ChemSharp.IO
{
    public static class InChI
    {
        private static OpenBabel.OBConversion converter;

        static InChI()
        {
            converter = new OpenBabel.OBConversion();
            converter.SetInAndOutFormats("inchi", "inchi");
            
        }

        public static Molecule ParseInChI(string inchi)
        {
                OpenBabel.OBMol mol = new OpenBabel.OBMol();
               
            if (!converter.ReadString(mol, inchi))
                    throw new ArgumentException(inchi + " is not a valid inchi");
                return new Molecule(mol);
        }

        public static string WriteInChI(Molecule m)
        {
            return converter.WriteString(m.obMol, true);
        }
    }//end class InChI
}