public static string GetInChI(ref InChIStrucInput inp, out int retCode)
{
InChIStringOutput output = new InChIStringOutput();
string ret;
// Console.WriteLine("try getinchi starting");
try
{
retCode = GetInChI(ref inp, out output);
ret = output.InChI;
}
finally
{
output.Dispose();
}
return(ret);
}
public static string GetInChIKey(ref InChIStrucInput inp)
{
var retCode = GetInChI(ref inp, out InChIStringOutput output);
if (retCode != 0)
{
throw new ApplicationException($"GetInChI returned code {retCode}. Internal error: {output.ErrorMessage}");
}
try
{
sbyte *inchiKeyPtr = stackalloc sbyte[28];
retCode = GetInChIKey(output.inchi, inchiKeyPtr);
if (retCode != 0)
{
throw new ApplicationException($"GetInChIKey returned code {retCode}");
}
return(new string(inchiKeyPtr, 0, 27));
}
finally
{
output.Dispose();
}
}
public static string GetInChI(ref InChIStrucInput inp) => GetInChI(ref inp, out int ret);
public static extern int GetInChI(ref InChIStrucInput structData, out InChIStringOutput output);
