def __init__(self, symbol='C', charge=0): try: self.__symbol = Element.get(symbol).symbol except KeyError: self.__symbol = symbol self.charge = charge
def weight(self): result = 0.0 nH = 0 for i in self.atoms: result += i.weight nH += self.implicit_H(i) result += nH * Element.get(1).weight return result
def element(self): return Element.get(self.symbol)