Created
November 6, 2019 14:20
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Simple program to calculate molar mass of molecules with formulae without braces
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ELEMENT_TABLE = {'C':12.011, 'O':15.999, 'H':1.008, 'N':14.007, 'Cl':35.45, 'Br':79.904, 'K':39.098, 'S':32.06} | |
def molar_mass(name, elements=ELEMENT_TABLE): | |
buf = '' | |
digit = '' | |
molar_mass = 0.0 | |
for i in range(len(name)): | |
c = name[i] | |
nxt = '' | |
if not (i == len(name) - 1): | |
nxt = name[i + 1] | |
if nxt.isupper() or nxt == '': | |
if c.isupper(): | |
buf += c | |
molar_mass += elements[buf] | |
buf = '' | |
elif c.islower(): | |
buf += c | |
molar_mass += elements[buf] | |
buf = '' | |
elif c.isdigit(): | |
digit += c | |
molar_mass += elements[buf] * int(digit) | |
buf = '' | |
digit = '' | |
elif nxt.islower(): | |
if c.isupper(): | |
buf += c | |
elif c.islower(): | |
print("invalid expression : consecutive lower case letters.") | |
break | |
elif c.isdigit(): | |
print("invalid expression : digit followed by lower case letter.") | |
break | |
elif nxt.isdigit(): | |
if c.isupper(): | |
buf += c | |
elif c.islower(): | |
buf += c | |
elif c.isdigit(): | |
digit += c | |
return molar_mass |
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