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>
/// Gets generated InChIKey string.
/// </summary>
public string GetInChIKey()
{
try
{
var key = NInchiWrapper.GetInchiKey(Output.InChI);
if (key.ReturnStatus == INCHI_KEY.OK)
{
return(key.Key);
}
else
{
throw new CDKException("Error while creating InChIKey: " + key.ReturnStatus);
}
}
catch (NInchiException exception)
{
throw new CDKException("Error while creating InChIKey: " + exception.Message, exception);
}
}