/// <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);
}
}
/// <summary>
/// Generated 0D structure from an InChI string.
/// </summary>
/// <param name="input"></param>
/// <returns></returns>
public static NInchiOutputStructure GetStructureFromInchi(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_OutputStruct();
var ret = GetStructFromINCHI(ref native_input, out native_output);
NInchiOutputStructure output = new NInchiOutputStructure(ret,
Marshal.PtrToStringAnsi(native_output.szMessage),
Marshal.PtrToStringAnsi(native_output.szLog),
native_output.WarningFlags[0], native_output.WarningFlags[1],
native_output.WarningFlags[2], native_output.WarningFlags[3]);
CreateAtoms(output, native_output.num_atoms, native_output.atom);
CreateBonds(output, native_output.num_atoms, native_output.atom);
CreateStereos(output, native_output.num_stereo0D, native_output.stereo0D);
FreeStructFromINCHI(ref native_output);
return(output);
}
finally
{
Marshal.FreeHGlobal(szOptions);
Marshal.FreeHGlobal(szInChI);
}
}
internal static extern int GetINCHIfromINCHI([In] ref Inchi_InputINCHI pinpInChI, [Out] out Inchi_Output pOut);
internal static extern int GetStructFromStdINCHI([In] ref Inchi_InputINCHI pinpInChI, [Out] out Inchi_OutputStruct pOutStruct);