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)
