def test_default_weight(self):
self.assertEqual(mapmaker.default_weight(Atom.C), 1)
self.assertEqual(mapmaker.default_weight(Atom.N), 0.4)
self.assertEqual(mapmaker.default_weight(Atom.O), 0.4)
self.assertEqual(mapmaker.default_weight(Atom.P), 0.4)
self.assertEqual(mapmaker.default_weight(Atom.S), 1)
self.assertEqual(mapmaker.default_weight(Radical('R')), 40.0)
def test_weighted_formula(self):
weighted = mapmaker._weighted_formula(
Formula.parse('C1H2N3S4R'), mapmaker.default_weight)
self.assertEqual(set(weighted), {
(Atom.C, 1, 1),
# H is discarded
(Atom.N, 3, 0.4),
(Atom.S, 4, 1),
(Radical('R'), 1, 40.0)
})
def test_formula_parse_with_numbered_radical(self):
f = Formula.parse('C2H4NO2(R1)')
self.assertEqual(
f,
Formula({
Atom.C: 2,
Atom.H: 4,
Atom.N: 1,
Atom.O: 2,
Radical('R1'): 1
}))
def test_formula_parse_with_radical(self):
f = Formula.parse('C2H4NO2R')
self.assertEqual(
f,
Formula({
Atom('C'): 2,
Atom('H'): 4,
Atom('N'): 1,
Atom('O'): 2,
Radical('R'): 1
}))
def test_default_weight(self):
self.assertEqual(findprimarypairs.element_weight(Atom.C), 1)
self.assertEqual(findprimarypairs.element_weight(Atom.H), 0)
self.assertEqual(findprimarypairs.element_weight(Atom.N), 0.82)
self.assertEqual(findprimarypairs.element_weight(Radical('R')), 0.82)