Esempi in Python per Molecule.get_element_count

Esempio n. 1

 def oxygen_to_fuel(self):
     mol = Molecule().from_smiles(self.fuel['smiles'])
     atom_dict = mol.get_element_count()
     oxygen_to_fuel = 0
     for element, counts in atom_dict.items():
         if element == 'C':
             oxygen_to_fuel += counts
         elif element == 'H':
             oxygen_to_fuel += counts / 4
         elif element == 'O':
             oxygen_to_fuel -= counts / 2
     return oxygen_to_fuel