public void TestInchi2InchiKey()
{
// START SNIPPET: inchi2inchikey
NInchiOutputKey output = NInchiWrapper.GetInchiKey("InChI=1S/C2H6/c1-2/h1-2H3");
string key = output.Key;
// END SNIPPET: inchi2inchikey
}
/// <summary>
/// Calculates the InChIKey for an InChI string.
/// </summary>
/// <param name="inchi">source InChI string</param>
/// <returns>InChIKey output</returns>
/// <exception cref="NInchiException"></exception>
public static NInchiOutputKey GetInchiKey(string inchi)
{
if (inchi == null)
{
throw new ArgumentNullException(nameof(inchi), "Null InChI");
}
var szINCHIKey = Marshal.AllocHGlobal(28);
var szXtra1 = Marshal.AllocHGlobal(65);
var szXtra2 = Marshal.AllocHGlobal(65);
var ret = GetINCHIKeyFromINCHI(inchi, 1, 2, szINCHIKey, szXtra1, szXtra2);
NInchiOutputKey oo = new NInchiOutputKey(ret, Marshal.PtrToStringAnsi(szINCHIKey));
Marshal.FreeHGlobal(szXtra2);
Marshal.FreeHGlobal(szXtra1);
Marshal.FreeHGlobal(szINCHIKey);
return(oo);
}
