/// <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 void FreeStructFromStdINCHI([In] ref Inchi_OutputStruct pOut);
internal static extern int GetStructFromStdINCHI([In] ref Inchi_InputINCHI pinpInChI, [Out] out Inchi_OutputStruct pOutStruct);
