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"""Testing SBML functionality based on libsbml."""
from collections import namedtuple
from os import unlink
from os.path import join, split
from pathlib import Path
from pickle import load
from tempfile import gettempdir
from typing import List, Tuple
import pytest
from _pytest.fixtures import SubRequest
import cobra
from cobra import Model
from cobra.io import read_sbml_model, validate_sbml_model, write_sbml_model
config = cobra.Configuration() # for default bounds
try:
import jsonschema
except ImportError:
jsonschema = None
# ----------------------------------
# Definition of SBML files to test
# ----------------------------------
IOTrial = namedtuple(
"IOTrial",
[
"name",
"reference_file",
"test_file",
"read_function",
"write_function",
"validation_function",
],
)
trials: List[IOTrial] = [
IOTrial(
"fbc2",
"mini.pickle",
"mini_fbc2.xml",
read_sbml_model,
write_sbml_model,
validate_sbml_model,
),
IOTrial(
"fbc2Gz",
"mini.pickle",
"mini_fbc2.xml.gz",
read_sbml_model,
write_sbml_model,
None,
),
IOTrial(
"fbc2Bz2",
"mini.pickle",
"mini_fbc2.xml.bz2",
read_sbml_model,
write_sbml_model,
None,
),
IOTrial(
"fbc1", "mini.pickle", "mini_fbc1.xml", read_sbml_model, write_sbml_model, None
),
IOTrial("cobra", None, "mini_cobra.xml", read_sbml_model, write_sbml_model, None),
]
trial_names: list = [node.name for node in trials]
@pytest.mark.parametrize("trial", trials)
def test_validate(trial: IOTrial, data_directory: Path) -> None:
"""Test validation function.
Parameters
----------
trial: IOTrial
Which model trial to check.
data_directory: Path
Directory where the data is.
"""
if trial.validation_function is None:
pytest.skip("not implemented")
test_file = data_directory / trial.test_file
trial.validation_function(test_file)
class TestCobraIO:
"""Tests the read and write functions."""
@classmethod
def compare_models(cls, name: str, model1: Model, model2: Model) -> None:
"""Compare two models.
name, str
name of models to compare.
model1: Model
First model to compare.
model2: Model
Second model to compare.
"""
print(name)
assert len(model1.reactions) == len(model2.reactions)
assert len(model1.metabolites) == len(model2.metabolites)
assert model1.objective.direction == model2.objective.direction
for attr in (
"id",
"name",
"lower_bound",
"upper_bound",
"objective_coefficient",
"gene_reaction_rule",
):
assert getattr(model1.reactions[0], attr) == getattr(
model2.reactions[0], attr
)
assert getattr(model1.reactions[5], attr) == getattr(
model2.reactions[5], attr
)
assert getattr(model1.reactions[-1], attr) == getattr(
model2.reactions[-1], attr
)
for attr in ("id", "name", "compartment", "formula", "charge"):
assert getattr(model1.metabolites[0], attr) == getattr(
model2.metabolites[0], attr
)
assert getattr(model1.metabolites[5], attr) == getattr(
model2.metabolites[5], attr
)
assert getattr(model1.metabolites[-1], attr) == getattr(
model2.metabolites[-1], attr
)
assert len(model1.reactions[0].metabolites) == len(
model2.reactions[0].metabolites
)
assert len(model1.reactions[8].metabolites) == len(
model2.reactions[8].metabolites
)
assert len(model1.reactions[-1].metabolites) == len(
model2.reactions[-1].metabolites
)
assert len(model1.genes) == len(model2.genes)
# ensure they have the same solution max
solution1 = model1.optimize()
solution2 = model2.optimize()
assert (
solution1.status == "infeasible" and solution2.status == "infeasible"
) or abs(solution1.objective_value - solution2.objective_value) < 0.001
# ensure the references are correct
assert model2.metabolites[0]._model is model2
assert model2.reactions[0]._model is model2
assert model2.genes[0]._model is model2
@classmethod
def extra_comparisons(cls, name: str, model1: Model, model2: Model) -> None:
"""Compare additional features of the model.
name, str
name of models to compare.
model1: Model
First model to compare.
model2: Model
Second model to compare.
"""
print(name)
assert model1.compartments == model2.compartments
# FIXME: problems of duplicate annotations in test data
# ('cas': ['56-65-5', '56-65-5'])
# assert dict(model1.metabolites[4].annotation) == dict(
# model2.metabolites[4].annotation)
d1 = model1.reactions[4].annotation
d2 = model2.reactions[4].annotation
assert list(d1.keys()) == list(d2.keys())
for k in d1:
assert set(d1[k]) == set(d2[k])
assert dict(model1.reactions[4].annotation) == dict(
model2.reactions[4].annotation
)
assert dict(model1.genes[5].annotation) == dict(model2.genes[5].annotation)
for attr in ("id", "name"):
assert getattr(model1.genes[0], attr) == getattr(model2.genes[0], attr)
assert getattr(model1.genes[10], attr) == getattr(model2.genes[10], attr)
assert getattr(model1.genes[-1], attr) == getattr(model2.genes[-1], attr)
def test_read_1(self, io_trial: Tuple[str, Model, Model, Model]) -> None:
"""Read the first model from a processed IOTrial via io_trial().
io_trial: [str, Model, Model, Model]
A tuple containing name, reference_model, test_model, rewritten_model.
"""
name, reference_model, test_model, _ = io_trial
if name in ["fbc1"]:
pytest.xfail("not supported")
if reference_model:
self.compare_models(name, reference_model, test_model)
def test_read_2(self, io_trial: Tuple[str, Model, Model, Model]) -> None:
"""Read the second model from a processed IOTrial via io_trial().
io_trial: [str, Model, Model, Model]
A tuple containing name, reference_model, test_model, rewritten_model.
"""
name, reference_model, test_model, _ = io_trial
if name in ["fbc1", "mat", "cobra", "raven-mat"]:
pytest.xfail("not supported")
if reference_model:
self.extra_comparisons(name, reference_model, test_model)
def test_write_1(self, io_trial: Tuple[str, Model, Model, Model]) -> None:
"""Test writing the first model from a processed IOTrial via io_trial().
io_trial: [str, Model, Model, Model]
A tuple containing name, reference_model, test_model, rewritten_model.
"""
name, _, test_model, reread_model = io_trial
if name in ["fbc1", "raven-mat"]:
pytest.xfail("not supported")
self.compare_models(name, test_model, reread_model)
def test_write_2(self, io_trial: Tuple[str, Model, Model, Model]) -> None:
"""Test writing the second model from a processed IOTrial via io_trial().
io_trial: [str, Model, Model, Model]
A tuple containing name, reference_model, test_model, rewritten_model.
"""
name, _, test_model, reread_model = io_trial
if name in ["fbc1", "mat", "cobra", "raven-mat"]:
pytest.xfail("not supported")
self.extra_comparisons(name, test_model, reread_model)
@pytest.fixture(scope="module", params=trials, ids=trial_names)
def io_trial(
request: SubRequest, data_directory: Path
) -> Tuple[str, Model, Model, Model]:
"""Read reference model, test model, write test model and reread it.
Parameters
----------
request: IOTrail
data_directory: Path
Directory where the data is.
This function will read the reference model, the test model. It will then write
the test model based on the write_function() in IOTrial, and read the written test
model using read_function in IOTrail.
This can be used to compare the original model, test model and the written and
reread model.
Returns
-------
Tuple: str, Model, Model, Model
Name, original model as read by read_function(), test model as read by
read_function(), test model as written by write_function() and reread by
read_function().
"""
reference_model = None
if request.param.reference_file:
with open(
data_directory.joinpath(request.param.reference_file), "rb"
) as infile:
reference_model = load(infile)
test_model = request.param.read_function(data_directory / request.param.test_file)
test_output_filename = join(gettempdir(), split(request.param.test_file)[-1])
# test writing the model within a context with a non-empty stack
with test_model:
test_model.objective = test_model.objective
request.param.write_function(test_model, test_output_filename)
reread_model = request.param.read_function(test_output_filename)
unlink(test_output_filename)
return request.param.name, reference_model, test_model, reread_model
def test_filehandle(data_directory: Path, tmp_path: Path) -> None:
"""Test reading and writing to file handle.
Parameters
----------
data_directory: Path
Directory where the data is.
tmp_path: Path
Directory to use for temporary data.
"""
with data_directory.joinpath("mini_fbc2.xml").open("r") as f_in:
model1 = read_sbml_model(f_in)
assert model1 is not None
sbml_path = tmp_path / "test.xml"
with sbml_path.open("w") as f_out:
write_sbml_model(model1, f_out)
with sbml_path.open("r") as f_in:
model2 = read_sbml_model(f_in)
TestCobraIO.compare_models(name="filehandle", model1=model1, model2=model2)
def test_from_sbml_string(data_directory: Path) -> None:
"""Test reading from SBML string.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path = data_directory / "mini_fbc2.xml"
model1 = read_sbml_model(sbml_path.read_text())
model2 = read_sbml_model(sbml_path)
TestCobraIO.compare_models(name="read from string", model1=model1, model2=model2)
@pytest.mark.skip(reason="Model history currently not written")
def test_model_history(tmp_path: Path) -> None:
"""Testing reading and writing of ModelHistory.
Parameters
----------
tmp_path: Path
Directory to use for temporary data.
"""
model = Model("test")
model._sbml = {
"creators": [
{
"familyName": "Mustermann",
"givenName": "Max",
"organisation": "Muster University",
"email": "muster@university.com",
}
]
}
sbml_path = tmp_path / "test.xml"
with open(sbml_path, "w") as f_out:
write_sbml_model(model, f_out)
with open(sbml_path, "r") as f_in:
model2 = read_sbml_model(f_in)
assert "creators" in model2._sbml
assert len(model2._sbml["creators"]) == 1
c = model2._sbml["creators"][0]
assert c["familyName"] == "Mustermann"
assert c["givenName"] == "Max"
assert c["organisation"] == "Muster University"
assert c["email"] == "muster@university.com"
def test_groups(data_directory: Path, tmp_path: Path) -> None:
"""Testing reading and writing of groups.
Parameters
----------
data_directory: Path
Directory where the data is.
tmp_path: Path
Directory to use for temporary data.
"""
sbml_path = data_directory / "e_coli_core.xml"
model = read_sbml_model(sbml_path)
assert model.groups is not None
assert len(model.groups) == 10
g1 = model.groups[0]
assert len(g1.members) == 6
temp_path = tmp_path / "test.xml"
with open(temp_path, "w") as f_out:
write_sbml_model(model, f_out)
with open(temp_path, "r") as f_in:
model2 = read_sbml_model(f_in)
assert model2.groups is not None
assert len(model2.groups) == 10
g1 = model2.groups[0]
assert len(g1.members) == 6
def test_missing_flux_bounds1(data_directory: Path) -> None:
"""Test missing flux bounds in an incorrect model.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path = data_directory / "annotation.xml"
with open(sbml_path, "r") as f_in:
# missing flux bounds are set to cobra.configuration.bounds
# noinspection PyTupleAssignmentBalance
model, errors = validate_sbml_model(f_in, set_missing_bounds=True)
r1 = model.reactions.R1
assert r1.lower_bound == config.lower_bound
assert r1.upper_bound == config.upper_bound
def test_missing_flux_bounds2(data_directory: Path) -> None:
"""Test missing flux bounds set to [-INF, INF].
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path = data_directory / "annotation.xml"
with open(sbml_path, "r") as f_in:
# missing flux bounds are set to [-INF, INF]
# noinspection PyTupleAssignmentBalance
model, errors = validate_sbml_model(f_in, set_missing_bounds=False)
r1 = model.reactions.R1
assert r1.lower_bound == config.lower_bound
assert r1.upper_bound == config.upper_bound
def test_validate2(data_directory: Path) -> None:
"""Test the validation code.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path = data_directory / "mini_fbc2.xml"
with open(sbml_path, "r") as f_in:
# noinspection PyTupleAssignmentBalance
model1, errors = validate_sbml_model(f_in, check_modeling_practice=True)
assert model1
assert errors
assert len(errors["SBML_WARNING"]) == 0
def test_validation_warnings(data_directory: Path) -> None:
"""Test the validation warnings.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path = data_directory / "validation.xml"
with open(sbml_path, "r") as f_in:
# noinspection PyTupleAssignmentBalance
model1, errors = validate_sbml_model(f_in, check_modeling_practice=True)
assert model1
assert errors
assert len(errors["COBRA_WARNING"]) == 3
assert "No objective in listOfObjectives" in errors["COBRA_WARNING"]
def test_infinity_bounds(data_directory: Path, tmp_path: Path) -> None:
"""Test infinity bound example.
Parameters
----------
data_directory: Path
Directory where the data is.
tmp_path: Path
Directory to use for temporary data.
"""
sbml_path = data_directory / "fbc_ex1.xml"
model = read_sbml_model(sbml_path)
# check that simulation works
solution = model.optimize()
assert solution is not None
# check that values are set
r = model.reactions.get_by_id("EX_X")
assert r.lower_bound == -float("Inf")
assert r.upper_bound == float("Inf")
temp_path = tmp_path / "test.xml"
with open(temp_path, "w") as f_out:
write_sbml_model(model, f_out)
with open(temp_path, "r") as f_in:
model2 = read_sbml_model(f_in)
r = model2.reactions.get_by_id("EX_X")
assert r.lower_bound == -float("Inf")
assert r.upper_bound == float("Inf")
def test_boundary_conditions(data_directory: Path) -> None:
"""Test infinity bound example.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path1 = data_directory / "fbc_ex1.xml"
model1 = read_sbml_model(sbml_path1)
sol1 = model1.optimize()
# model with species boundaryCondition==True
sbml_path2 = data_directory / "fbc_ex2.xml"
model2 = read_sbml_model(sbml_path2)
sol2 = model2.optimize()
r = model2.reactions.get_by_id("EX_X")
assert r.lower_bound == config.lower_bound
assert r.upper_bound == config.upper_bound
assert sol1.objective_value == sol2.objective_value
def test_bounds_on_write(data_directory: Path, tmp_path: Path) -> None:
"""Test infinity bound example.
Parameters
----------
data_directory: Path
Directory where the data is.
"""
sbml_path1 = data_directory / "fbc_ex1.xml"
model1 = read_sbml_model(sbml_path1)
r_x = model1.reactions.get_by_id("EX_X")
r_y = model1.reactions.get_by_id("EX_Ac")
r_x.bounds = (config.lower_bound - 1000, config.upper_bound + 1000)
assert r_x.lower_bound == config.lower_bound - 1000
assert r_x.upper_bound == config.upper_bound + 1000
# Global min/max bounds for other reactions should not change before & after write!
r_y.bounds = (config.lower_bound, config.upper_bound)
assert r_y.lower_bound == config.lower_bound
assert r_y.upper_bound == config.upper_bound
sbml_path = tmp_path / "test.xml"
with open(sbml_path, "w") as f_out:
write_sbml_model(model1, f_out)
with open(sbml_path, "r") as f_in:
model2 = read_sbml_model(f_in)
r2_x = model2.reactions.get_by_id("EX_X")
r2_y = model2.reactions.get_by_id("EX_Ac")
assert r2_x.lower_bound == r_x.lower_bound
assert r2_x.upper_bound == r_x.upper_bound
assert r2_y.lower_bound == r_y.lower_bound # before fix #1300, this would fail
assert r2_y.upper_bound == r_y.upper_bound # before fix #1300, this would fail
def test_gprs(large_model: Model, tmp_path: Path) -> None:
"""Test that GPRs are written and read correctly.
Parameters
----------
large_model: Model
Model to test gprs on.
tmp_path: Path
Directory to use for temporary data.
"""
model1 = large_model
sbml_path = tmp_path / "test.xml"
with open(sbml_path, "w") as f_out:
write_sbml_model(model1, f_out)
with open(sbml_path, "r") as f_in:
model2 = read_sbml_model(f_in)
for r1 in model1.reactions:
rid = r1.id
r2 = model2.reactions.get_by_id(rid)
gpr1 = r1.gene_reaction_rule
gpr2 = r2.gene_reaction_rule
assert gpr1 == gpr2
def test_identifiers_annotation() -> None:
"""Test annotation with identifiers."""
from cobra.io.sbml import _parse_annotation_info
for uri in [
"http://identifiers.org/chebi/CHEBI:000123",
"https://identifiers.org/chebi/CHEBI:000123",
"http://identifiers.org/CHEBI:000123",
"https://identifiers.org/CHEBI:000123",
]:
data = _parse_annotation_info(uri)
assert data
assert data[0] == "chebi"
assert data[1] == "CHEBI:000123"
for uri in [
"http://identifiers.org/taxonomy/9602",
"https://identifiers.org/taxonomy/9602",
"http://identifiers.org/taxonomy:9602",
"https://identifiers.org/taxonomy:9602",
]:
data = _parse_annotation_info(uri)
assert data
assert data[0] == "taxonomy"
assert data[1] == "9602"
for uri in [
"http://identifier.org/taxonomy/9602",
"https://test.com",
]:
data = _parse_annotation_info(uri)
assert data is None
def test_smbl_with_notes(data_directory: Path, tmp_path: Path) -> None:
"""Test that NOTES in the RECON 2.2 style are written and read correctly.
Parameters
----------
data_directory: Path
Directory where the data is.
tmp_path: Path
Directory to use for temporary data.
"""
sbml_path = join(data_directory, "example_notes.xml")
model = read_sbml_model(sbml_path)
assert model.metabolites is not None
metabolite_notes = {
"2hb_e": {"CHARGE": "-1", "FORMULA": "C4H7O3", "SMILES": "CCC(O)C(O)=O"},
"nad_e": {
"CHARGE": "-1",
"FORMULA": "C21H26N7O14P2",
"SMILES": "NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])("
"=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)["
"C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O",
},
"h_e": {"CHARGE": "1", "FORMULA": "H", "SMILES": "[1H+]"},
"2obut_e": {"CHARGE": "-1", "FORMULA": "C4H5O3", "SMILES": "CCC(=O)C([O-])=O"},
"nadh_e": {
"CHARGE": "-2",
"FORMULA": "C21H27N7O14P2",
"SMILES": "NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])("
"=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)["
"C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O",
},
}
metabolite_annotations = {
"2hb_e": {
"sbo": "SBO:0000247",
"inchi": "InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)",
"chebi": "CHEBI:1148",
},
"nad_e": {
"sbo": "SBO:0000247",
"inchi": "InChI=1S/C21H27N7O14P2/c22-17-12-19("
"25-7-24-17)28(8-26-12)21-16(32)14(30)11("
"41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15("
"31)20(40-10)27-3-1-2-9(4-27)18("
"23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,"
"(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,"
"11-,13-,14-,15-,16-,20-,21-/m1/s1",
"chebi": "CHEBI:57540",
},
"h_e": {
"sbo": "SBO:0000247",
"inchi": "InChI=1S/p+1/i/hH",
"chebi": "CHEBI:24636",
},
"2obut_e": {
"sbo": "SBO:0000247",
"inchi": "InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1",
"chebi": "CHEBI:16763",
},
"nadh_e": {
"sbo": "SBO:0000247",
"inchi": "InChI=1S/C21H29N7O14P2/c22-17-12-19("
"25-7-24-17)28(8-26-12)21-16(32)14(30)11("
"41-21)6-39-44(36,37)42-43(34,35)38-5-10-13("
"29)15(31)20(40-10)27-3-1-2-9(4-27)18("
"23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,"
"5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,"
"25)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1",
"chebi": "CHEBI:57945",
},
}
reaction_notes = {
"CONFIDENCE_LEVEL": "4",
"NOTES": "NCD",
"SUBSYSTEM": "Propanoate metabolism",
"GENE_ASSOCIATION": "(HGNC:8546 and HGNC:8548) or (HGNC:8547 and HGNC:8548)",
}
reaction_annotations = {
"sbo": "SBO:0000176",
"ec-code": "1.1.1.27",
"pubmed": ["10108", "21765"],
}
for met_id in metabolite_notes:
assert model.metabolites.has_id(met_id)
for note_key in metabolite_notes[met_id].keys():
assert note_key in model.metabolites.get_by_id(met_id).notes
assert (
metabolite_notes[met_id][note_key]
== model.metabolites.get_by_id(met_id).notes[note_key]
)
for annotation_key in metabolite_annotations[met_id].keys():
assert annotation_key in model.metabolites.get_by_id(met_id).annotation
assert (
metabolite_annotations[met_id][annotation_key]
== model.metabolites.get_by_id(met_id).annotation[annotation_key]
)
for note_key in reaction_notes.keys():
assert note_key in model.reactions[0].notes.keys()
assert reaction_notes[note_key] == model.reactions[0].notes[note_key]
assert (
model.reactions[0].gene_reaction_rule == "(HGNC:8546 and HGNC:8548) or "
"(HGNC:8547 and HGNC:8548)"
)
assert len(model.groups) == 1
for annotation_key in reaction_annotations.keys():
assert annotation_key in model.reactions[0].annotation.keys()
assert (
reaction_annotations[annotation_key]
== model.reactions[0].annotation[annotation_key]
)
def test_stable_gprs(data_directory: Path, tmp_path: Path) -> None:
"""Test that GPRs are written correctly after manual changes.
Parameters
----------
data_directory: Path
Directory where the data is.
tmp_path: Path
Directory to use for temporary data.
"""
mini = read_sbml_model(join(data_directory, "mini_fbc2.xml"))
mini.reactions.GLCpts.gene_reaction_rule = "((b2415 and b2417)or (b2416))"
fixed = join(str(tmp_path), "fixed_gpr.xml")
write_sbml_model(mini, fixed)
fixed_model = read_sbml_model(fixed)
assert (
fixed_model.reactions.GLCpts.gene_reaction_rule == "(b2415 and b2417) or b2416"
)
def test_history(data_directory: Path) -> None:
"""Test that the history is read from the model."""
mini = read_sbml_model(join(data_directory, "mini_history.xml"))
assert "creators" in mini._sbml
assert "organisation" in mini._sbml["creators"][0]
assert "created" in mini._sbml
assert isinstance(mini._sbml["created"], str)
assert "2022" in mini._sbml["created"]
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