static void Main() { string inchi = "inchi"; #region // Get InChIToStructure InChIToStructure intostruct = InChIToStructure.FromInChI(inchi, ChemObjectBuilder.Instance); InChIReturnCode ret = intostruct.ReturnStatus; if (ret == InChIReturnCode.Warning) { // Structure generated, but with warning message Console.WriteLine($"InChI warning: {intostruct.Message}"); } else if (ret != InChIReturnCode.Ok) { // Structure generation failed throw new CDKException($"Structure generation failed: {ret.ToString()} [{intostruct.Message}]"); } IAtomContainer container = intostruct.AtomContainer; #endregion }
public void TestGetInChIToStructure_String_IChemObjectBuilder_List() { var parser = InChIToStructure.FromInChI("InChI=1/ClH/h1H", ChemObjectBuilder.Instance, new List <string>()); Assert.IsNotNull(parser); }
public void TestGetInChIToStructure_String_IChemObjectBuilder_NullList() { InChIToStructure.FromInChI("InChI=1/ClH/h1H", ChemObjectBuilder.Instance, (List <string>)null); }