def test_reaction_not_equals_other_with_different_direction(self):
r = Reaction(Reaction.Right, [(Compound('Au'), 1)],
[(Compound('Pb'), 1)])
self.assertNotEqual(
r,
Reaction(Reaction.Left, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)]))
def test_reaction_equals_other(self):
r = Reaction(Reaction.Right, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)])
self.assertEqual(
r,
Reaction(Reaction.Right, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)]))
def test_reaction_format_with_arguments(self):
pp1 = Compound('Polyphosphate', arguments=[4])
pp2 = Compound('Polyphosphate', arguments=[5])
r = Reaction(Reaction.Right, [(Compound('ATP'), 1), (pp1, 1)],
[(Compound('ADP'), 1), (pp2, 1)])
self.assertEqual(
str(r), '|ATP| + |Polyphosphate(4)| => |ADP| + |Polyphosphate(5)|')
def test_reaction_normalized_of_left(self):
r = Reaction(Reaction.Left, [(Compound('Au'), 1)],
[(Compound('Pb'), 1)]).normalized()
self.assertEqual(
r,
Reaction(Reaction.Right, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)]))
def test_parse_medium(self):
medium = list(
native.parse_medium(
{
'compartment':
'e',
'compounds': [{
'id': 'ac'
}, {
'id': 'glcD',
'lower': -10
}, {
'id': 'co2',
'upper': 50
}, {
'id': 'compound_x',
'compartment': 'c'
}, {
'id': 'compound_y',
'reaction': 'EX_cpdy'
}]
}, 'e'))
self.assertEqual(len(medium), 5)
self.assertEqual(medium[0], (Compound('ac', 'e'), None, None, None))
self.assertEqual(medium[1], (Compound('glcD', 'e'), None, -10, None))
self.assertEqual(medium[2], (Compound('co2', 'e'), None, None, 50))
self.assertEqual(medium[3],
(Compound('compound_x', 'c'), None, None, None))
self.assertEqual(medium[4],
(Compound('compound_y', 'e'), 'EX_cpdy', None, None))
def test_write_reactions(self):
stream = StringIO()
reactions = [
entry.DictReactionEntry({
'id': 'r1',
'name': 'Reaction 1',
'equation': Reaction(Direction.Both, {})
}),
entry.DictReactionEntry({
'id':
'r2',
'name':
'Reaction 2',
'equation':
Reaction(Direction.Forward, {
Compound('c1', 'c'): -1,
Compound('c2', 'c'): 2
})
})
]
self.writer.write_reactions(stream, reactions)
# The reaction equation for r1 is invalid (no compounds) and is
# therefore skipped.
self.assertEqual(yaml.safe_load(stream.getvalue()),
[{
'id': 'r1',
'name': 'Reaction 1'
}, {
'id': 'r2',
'name': 'Reaction 2',
'equation': 'c1[c] => (2) c2[c]'
}])
def test_merge(self):
model = native.NativeModel()
model.compounds.update([
entry.DictCompoundEntry({
'id': 'g6p_c',
'name': 'G6P'
}),
entry.DictCompoundEntry({
'id': 'g6p_e',
'name': 'G6P'
})
])
model.reactions.update([
entry.DictReactionEntry({
'id':
'TP_g6p',
'equation':
parse_reaction('g6p_c[c] <=> g6p_e[e]')
})
])
exchange_compound = Compound('g6p_e', 'e')
model.exchange[exchange_compound] = (exchange_compound, 'EX_g6p_e',
-10, 0)
sbml.merge_equivalent_compounds(model)
self.assertEqual({entry.id for entry in model.compounds}, {'g6p'})
self.assertEqual(model.reactions['TP_g6p'].equation,
parse_reaction('g6p[c] <=> g6p[e]'))
new_exchange_compound = Compound('g6p', 'e')
self.assertEqual(model.exchange[new_exchange_compound],
(new_exchange_compound, 'EX_g6p_e', -10, 0))
def test_reaction_normalized_of_bidir(self):
r = Reaction(
Direction.Both, [(Compound('Au'), 1)],
[(Compound('Pb'), 1)]).normalized()
self.assertEqual(
r, Reaction(Direction.Both, [(Compound('Au'), 1)],
[(Compound('Pb'), 1)]))
def test_compound_set(self):
self.assertEqual(
set(self.model.compounds),
{Compound('A'),
Compound('B'),
Compound('C'),
Compound('D', 'e')})
def test_reaction_init_from_one_iterable_with_non_numbers(self):
compounds = [
(Compound('A'), 'x'),
(Compound('B'), 3)
]
with self.assertRaises(TypeError):
r = Reaction(Direction.Forward, iter(compounds))
def test_parse_reaction_table_file(self):
path = self.write_model_file(
'reactions.tsv', '\n'.join([
'id\tname\tequation', 'rxn_1\tReaction 1\t|A| => (2) |B|',
'rxn_2\tSecond reaction\t<=> |C|'
]))
reactions = list(native.parse_reaction_file(path))
self.assertEqual(len(reactions), 2)
self.assertEqual(reactions[0].id, 'rxn_1')
self.assertEqual(reactions[0].name, 'Reaction 1')
self.assertEqual(reactions[0].properties['name'], 'Reaction 1')
self.assertEqual(
reactions[0].equation,
Reaction(Direction.Forward, [(Compound('A'), 1)],
[(Compound('B'), 2)]))
self.assertEqual(reactions[0].properties.get('ec'), None)
self.assertEqual(reactions[0].genes, None)
self.assertEqual(reactions[0].filemark.filecontext.filepath, path)
self.assertEqual(reactions[0].filemark.line, 2)
self.assertEqual(reactions[1].id, 'rxn_2')
self.assertEqual(reactions[1].name, 'Second reaction')
self.assertEqual(reactions[1].equation,
Reaction(Direction.Both, [], [(Compound('C'), 1)]))
self.assertEqual(reactions[1].filemark.filecontext.filepath, path)
self.assertEqual(reactions[1].filemark.line, 3)
def test_parse_exchange_yaml_file(self):
path = self.write_model_file(
'exchange.yaml', '\n'.join([
'compartment: e',
'compounds:',
' - id: cpd_A',
' reaction: EX_A',
' lower: -40',
' - id: cpd_B',
' upper: 100',
' - id: cpd_C',
' lower: -100.0',
' upper: 500.0',
' - id: cpd_D',
' compartment: c',
' - id: cpd_E',
' fixed: 100.0',
]))
exchange = list(native.parse_exchange_file(path, 'e'))
self.assertEqual(exchange,
[(Compound('cpd_A', 'e'), 'EX_A', -40, None),
(Compound('cpd_B', 'e'), None, None, 100),
(Compound('cpd_C', 'e'), None, -100, 500),
(Compound('cpd_D', 'c'), None, None, None),
(Compound('cpd_E', 'e'), None, 100, 100)])
def test_parse_reaction_list(self):
reactions = list(
native.parse_reaction_list('./test.yaml', [{
'id': 'rxn1',
'equation': {
'reversible': True,
'left': [{
'id': 'A',
'value': 1
}, {
'id': 'B',
'value': 2
}],
'right': [{
'id': 'C',
'value': 1
}]
}
}]))
self.assertEqual(len(reactions), 1)
reaction = Reaction(Direction.Both, [(Compound('A'), 1),
(Compound('B'), 2)],
[(Compound('C'), 1)])
self.assertEqual(reactions[0].equation, reaction)
def test_parse_exchange(self):
exchange = list(
native.parse_exchange(
{
'compartment':
'e',
'compounds': [{
'id': 'ac'
}, {
'id': 'glcD',
'lower': -10
}, {
'id': 'co2',
'upper': 50
}, {
'id': 'compound_x',
'compartment': 'c'
}, {
'id': 'compound_y',
'reaction': 'EX_cpdy'
}]
}, 'e'))
self.assertEqual(len(exchange), 5)
self.assertEqual(exchange[0], (Compound('ac', 'e'), None, None, None))
self.assertEqual(exchange[1], (Compound('glcD', 'e'), None, -10, None))
self.assertEqual(exchange[2], (Compound('co2', 'e'), None, None, 50))
self.assertEqual(exchange[3],
(Compound('compound_x', 'c'), None, None, None))
self.assertEqual(exchange[4],
(Compound('compound_y', 'e'), 'EX_cpdy', None, None))
def test_set_reaction_with_zero_coefficient(self):
reaction = Reaction(Direction.Both, [(Compound('A'), 1),
(Compound('B'), 0)],
[(Compound('C'), 1)])
self.database.set_reaction('rxn_new', reaction)
self.assertNotIn('rxn_new',
self.database.get_compound_reactions(Compound('B')))
def test_compounds(self):
self.assertEqual(
set(self.database.compounds),
{Compound('A'),
Compound('B'),
Compound('C'),
Compound('D', 'e')})
def test_gapfill_add_reaction(self):
core = set(self.model.reactions) - {'rxn_4'}
blocked = {Compound('D'), Compound('E')}
add, rev = gapfill(self.model, core, blocked, self.solver)
self.assertEqual(set(rev), set())
self.assertEqual(set(add), {'rxn_4'})
def test_kegg_parse_with_count_expression(self):
r = kegg.parse_reaction('2n C00404 + n C00001 <=> (n+1) C02174')
self.assertEqual(
r,
Reaction(Reaction.Bidir, [(Compound('C00404'), Expression('2n')),
(Compound('C00001'), Expression('n'))],
[(Compound('C02174'), Expression('n+1'))]))
def test_reaction_normalized_of_left(self):
r = Reaction(
Direction.Reverse, [(Compound('Au'), 1)],
[(Compound('Pb'), 1)]).normalized()
self.assertEqual(
r, Reaction(Direction.Forward, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)]))
def test_kegg_parse(self):
r = kegg.parse_reaction('C00013 + C00001 <=> 2 C00009')
self.assertEqual(
r,
Reaction(Reaction.Bidir, [(Compound('C00013'), 1),
(Compound('C00001'), 1)],
[(Compound('C00009'), 2)]))
def test_reaction_parse_with_compartment(self):
r = reaction.parse_reaction('(2) |H2| + |O2| => (2) |H2O[e]|')
self.assertEqual(
r,
Reaction(Direction.Forward, [(Compound('H2'), 2),
(Compound('O2'), 1)],
[(Compound('H2O', compartment='e'), 2)]))
def test_reaction_translated_compounds(self):
r = Reaction(Direction.Forward, [(Compound('Pb'), 1)],
[(Compound('Au'), 1)])
rt = r.translated_compounds(lambda name: name.lower())
self.assertEqual(
rt, Reaction(Direction.Forward, [(Compound('pb'), 1)],
[(Compound('au'), 1)]))
def test_metnet_parse_with_numeric_id(self):
r = self.parser.parse('[c] : 3pg + atp <==> 13dpg + adp')
self.assertEqual(
r,
Reaction(Direction.Both, [(Compound('3pg', 'c'), 1),
(Compound('atp', 'c'), 1)],
[(Compound('13dpg', 'c'), 1), (Compound('adp', 'c'), 1)]))
def test_reaction_parse_with_decimal(self):
r = reaction.parse_reaction('|H2| + (0.5) |O2| => |H2O|')
self.assertEqual(
r,
Reaction(Direction.Forward, [(Compound('H2'), 1),
(Compound('O2'), Decimal('0.5'))],
[(Compound('H2O'), 1)]))
def test_sudensimple_parse_with_decimal(self):
r = self.parser.parse('1 H2 + 0.5 O2 <=> 1 H2O')
self.assertEqual(
r,
Reaction(Direction.Both, [(Compound('H2'), 1),
(Compound('O2'), Decimal('0.5'))],
[(Compound('H2O'), 1)]))
def test_metnet_parse_with_global_compartment(self):
r = self.parser.parse('[c] : akg + ala-L <==> glu-L + pyr')
self.assertEqual(
r,
Reaction(Direction.Both, [(Compound('akg', 'c'), 1),
(Compound('ala-L', 'c'), 1)],
[(Compound('glu-L', 'c'), 1), (Compound('pyr', 'c'), 1)]))
def test_sudensimple_parse_with_implicit_count(self):
r = self.parser.parse('H2O + PPi <=> 2 Phosphate + 2 proton')
self.assertEqual(
r,
Reaction(Direction.Both, [(Compound('H2O'), 1),
(Compound('PPi'), 1)],
[(Compound('Phosphate'), 2), (Compound('proton'), 2)]))
def test_reaction_multiply(self):
r = Reaction(Direction.Forward, {Compound('A'): -1, Compound('B'): 3})
s = 2 * r
self.assertEqual(s.direction, Direction.Forward)
self.assertEqual(dict(s.compounds), {
Compound('A'): -2,
Compound('B'): 6})
def test_reaction_negate(self):
r = Reaction(Direction.Forward, {Compound('A'): -1, Compound('B'): 1})
s = -r
self.assertEqual(s.direction, Direction.Reverse)
self.assertEqual(dict(s.compounds), {
Compound('B'): -1,
Compound('A'): 1})
def test_reaction_format_with_arguments(self):
pp1 = Compound('Polyphosphate', arguments=[4])
pp2 = Compound('Polyphosphate', arguments=[5])
r = Reaction(Direction.Forward, [(Compound('ATP'), 1), (pp1, 1)],
[(Compound('ADP'), 1), (pp2, 1)])
self.assertEqual(
text_type(r), 'ATP + Polyphosphate(4) => ADP + Polyphosphate(5)')
def test_compound_in_compartment_when_assigned(self):
c = Compound('H+', 'c')
self.assertEqual(c.in_compartment('p'), Compound('H+', 'p'))
self.assertIsNot(c.in_compartment('p'), c)
def test_compound_in_compartment_when_unassigned(self):
c = Compound('H+')
self.assertEquals(c.in_compartment('e'), Compound('H+', 'e'))
self.assertIsNot(c.in_compartment('e'), c)
def test_compound_translate_name(self):
c = Compound('Pb')
self.assertEqual(c.translate(lambda x: x.lower()), Compound('pb'))
self.assertIsNot(c.translate(lambda x: x.lower()), c)
