/// <summary>
/// <para>Converts an InChI into an InChI for validation purposes (the same as the -InChI2InChI option).</para>
/// <para>This method may also be used to filter out specific layers. For instance, /Snon would remove the
/// stereochemical layer; Omitting /FixedH and/or /RecMet would remove Fixed-H or Reconnected layers.
/// In order to keep all InChI layers use options string "/FixedH /RecMet"; option /InChI2InChI is not needed.</para>
/// </summary>
/// <param name="input"></param>
/// <returns></returns>
public static NInchiOutput GetInchiFromInchi(NInchiInputInchi input)
{
if (input == null)
{
throw new ArgumentNullException(nameof(input), "Null input");
}
var native_input = new Inchi_InputINCHI();
var szInChI = Marshal.StringToHGlobalAnsi(input.Inchi);
var szOptions = Marshal.StringToHGlobalAnsi(input.Options);
try
{
native_input.szInChI = szInChI;
native_input.szOptions = szOptions;
var native_output = new Inchi_Output();
var ret = GetINCHIfromINCHI(ref native_input, out native_output);
NInchiOutput oo = ToInchiOutput(ret, native_output);
FreeStdINCHI(ref native_output);
return(oo);
}
finally
{
Marshal.FreeHGlobal(szOptions);
Marshal.FreeHGlobal(szInChI);
}
}
static NInchiOutput ToInchiOutput(int ret, Inchi_Output output)
{
var inchi = Marshal.PtrToStringAnsi(output.szInChI);
var aux = Marshal.PtrToStringAnsi(output.szAuxInfo);
var mes = Marshal.PtrToStringAnsi(output.szMessage);
var log = Marshal.PtrToStringAnsi(output.szLog);
return(new NInchiOutput(ret, inchi, aux, mes, log));
}
/// <summary>
/// <para>Calculates the Standard InChI string for a chemical structure.</para>
/// <para>The only valid structure perception options are NEWPSOFF/DoNotAddH/SNon. In any other structural
/// perception options are specified then the calculation will fail.</para>
/// </summary>
/// <param name="input"></param>
/// <returns></returns>
public static NInchiOutput GetStdInchi(NInchiInput input)
{
if (input == null)
{
throw new ArgumentNullException(nameof(input), "Null input");
}
var prep = InitInchiInput(input);
fixed(Inchi_Atom *atoms = prep.atoms)
fixed(Inchi_Stereo0D * stereos = prep.stereos)
{
Inchi_Input native_input = new Inchi_Input();
Inchi_Output native_output = new Inchi_Output();
native_input.atom = new IntPtr(atoms);
native_input.num_atoms = (Int16)input.Atoms.Count;
native_input.stereo0D = new IntPtr(stereos);
native_input.num_stereo0D = (Int16)input.Stereos.Count;
var szOptions = Marshal.StringToHGlobalAnsi(input.Options);
try
{
native_input.szOptions = szOptions;
var ret = GetStdINCHI(ref native_input, out native_output);
NInchiOutput oo = ToInchiOutput(ret, native_output);
FreeStdINCHI(ref native_output);
return(oo);
}
finally
{
Marshal.FreeHGlobal(szOptions);
}
}
}
internal static extern int GetINCHIfromINCHI([In] ref Inchi_InputINCHI pinpInChI, [Out] out Inchi_Output pOut);
internal static extern void FreeStdINCHI([In] ref Inchi_Output pOut);
internal static extern int GetStdINCHI([In] ref Inchi_Input pIn, [Out] out Inchi_Output pOut);
internal static extern int GetINCHI([In] ref Inchi_Input inp, [Out] out Inchi_Output outp);