public static string GetInChI(ref InChIStrucInput inp, out int retCode) { InChIStringOutput output = new InChIStringOutput(); string ret; // Console.WriteLine("try getinchi starting"); try { retCode = GetInChI(ref inp, out output); ret = output.InChI; } finally { output.Dispose(); } return(ret); }
public static string GetInChIFromInChI(string inputInChI, string options, out int retCode) { InChIStringInput inp = new InChIStringInput(inputInChI, options); string ret; InChIStringOutput outInChI = new InChIStringOutput(); try { retCode = GetInChIFromInChI(ref inp, out outInChI); ret = outInChI.InChI; } finally { outInChI.Dispose(); } return(ret); }
public static extern int GetInChIFromInChI(ref InChIStringInput inp, out InChIStringOutput outStruct);
internal static extern void DeallocateInChIString(ref InChIStringOutput inchiOut);
public static extern int GetInChI(ref InChIStrucInput structData, out InChIStringOutput output);