/// <summary>
/// Determines the possible Crippen atom type for the OBAtom object
/// </summary>
/// <param name="atom"></param>
/// <returns>Crippen atom type as string if found, otherwise empty string</returns>
private static string GetCrippenAtomType(this OBAtom atom)
{
var partialCharge = Convert.ToInt32(atom.GetPartialCharge());
var atomicNumber = atom.GetAtomicNum();
if (partialCharge != 0)
{
if (atomicNumber == 9 ||
atomicNumber == 17 ||
atomicNumber == 35 ||
atomicNumber == 53 ||
atomicNumber == 3 ||
atomicNumber == 11 ||
atomicNumber == 19 ||
atomicNumber == 37 ||
atomicNumber == 55)
{
return("Ha");
}
}
else
{
if (atomicNumber == 6)
{
return("C");
}
if (atomicNumber == 1)
{
return("H");
}
if (atomicNumber == 7)
{
return("N");
}
if (atomicNumber == 8)
{
return("O");
}
if (atomicNumber == 15)
{
return("P");
}
if (atomicNumber == 16)
{
return("S");
}
if (atomicNumber == 9)
{
return("F");
}
if (atomicNumber == 17)
{
return("Cl");
}
if (atomicNumber == 35)
{
return("Br");
}
if (atomicNumber == 53)
{
return("I");
}
if ((atomicNumber >= 21 && atomicNumber <= 30) ||
(atomicNumber >= 39 && atomicNumber <= 48) ||
(atomicNumber >= 72 && atomicNumber <= 80) ||
atomicNumber == 3 ||
atomicNumber == 4 ||
atomicNumber == 5 ||
atomicNumber == 11 ||
atomicNumber == 12 ||
atomicNumber == 13 ||
atomicNumber == 14 ||
atomicNumber == 19 ||
atomicNumber == 20 ||
atomicNumber == 31 ||
atomicNumber == 32 ||
atomicNumber == 33 ||
atomicNumber == 34 ||
atomicNumber == 37 ||
atomicNumber == 38 ||
atomicNumber == 49 ||
atomicNumber == 50 ||
atomicNumber == 51 ||
atomicNumber == 52 ||
atomicNumber == 55 ||
atomicNumber == 56 ||
atomicNumber == 81 ||
atomicNumber == 82 ||
atomicNumber == 83 ||
atomicNumber == 84)
{
return("Me");
}
}
return(string.Empty);
}
