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1d2bb85c90b74b73cf29d4bd62eb95fbc1f3b85e
enviPy-bayer/bayer/tests/pes/test_pes.py
Tim Lorsbach 1d2bb85c90
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API CI / api-tests (pull_request) Failing after 29s
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adjusted migration 
Initial bayer app

Show Pack Classification

Adjusted docker compose to bayer specifics

Adjusted Dockerfile for Bayer

Adding secret flags to group, add secret pools to packages

Adjusted View for Package creation

Prep configs, added Package Create Modal

wip

More on PES

wip

wip

Wip

minor

PW interactions

API PES

wip

Make Select Widget reflect required

make required generallay available

Update UI if pathway mode is set to build

Added ais

circle adjustments

Initial Zoom, fix AD Creation

wip

auth log, bb4g fix

missing import

Added viz hint if PES is part of reaction

Add Edge check for pes

flip boolean

...

pes

Added extra

...

In / Out Edges Viz, Submitting Button Text

...

Make PES Link clickable

Return proper http response instead of error

Fixed error return, removed unused options

Fix PES Link HTML for other entities

Fixed molfile assignment, adjusted Export

Package Export/Import cycle

highlight Description links

implemented non persistent

Harmonised proposed field in Json output

Added pesLink field to PW Api output

PES Fields in API Output

removed debug

Fix Classification import, Fix PES Deserialization

underline pes link in templates

Fix alter name/desc for node, make /node /edge funcitonal

provide setting link and copy button

Implemented Compound Names / Reaction Names View Option

Unconnected Nodes

Make links thicker, reduce timeout trigger time

Show proposed info in popover

Pathway Build no stereo removal

Include probs in reaction name option viz

Detect clicks outside nodes/edges
2026-07-15 15:31:37 +02:00

175 lines
23 KiB
Python
Raw Blame History

from django.test import TestCase
from bayer.models import PESCompound, PESStructure
from epdb.logic import UserManager
from epdb.models import CompoundStructure, Compound
class PESTest(TestCase):
@classmethod
def setUpTestData(cls):
cls.user = UserManager.create_user(
"test-user",
"test-user@test.com",
"TestPass123",
set_setting=False,
add_to_group=False,
is_active=True,
)
cls.pes_dummy = {
"representativeStructures": [
{
"ctab": "\n RDKit 2D\n\n 14 15 0 0 0 0 0 0 0 0999 V2000\n 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -0.4086 3.6844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0967 5.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.1470 1.7537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n -3.5736 1.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n -2.9499 4.2246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 2.1328 3.1443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0\n 2 3 1 0\n 3 4 1 0\n 4 5 1 0\n 5 6 1 0\n 5 7 1 0\n 7 8 1 0\n 8 9 1 0\n 8 10 1 0\n 10 11 1 0\n 11 12 2 0\n 7 13 2 0\n 4 14 2 0\n 12 2 1 0\n 10 3 2 0\nM END\n"
}
],
"representations": [
{
"renderingOptions": {
"molecularFormulaRenderingOption": {
"displayOnRepresentation": False,
"labelCoords": {
"x": 0,
"y": 0
}
},
"modificationRenderingOptions": [
{
"localModificationId": 1,
"displayNominalMass": False,
"displaySumFormula": False
}
],
"contouringType": "convexHull",
"colored": True,
"abbreviations": False,
"structureSize": 0,
"showDirection": None,
"showStereoFlags": False
},
"type": "black-and-white",
"mimeType": "image/png",
"base64": "data:image/png;base64,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"
},
{
"renderingOptions": {
"molecularFormulaRenderingOption": {
"displayOnRepresentation": False,
"labelCoords": {
"x": 0,
"y": 0
}
},
"modificationRenderingOptions": [
{
"localModificationId": 1,
"displayNominalMass": False,
"displaySumFormula": False
}
],
"contouringType": "convexHull",
"colored": True,
"abbreviations": False,
"structureSize": 0,
"showDirection": None,
"showStereoFlags": False
},
"type": "color",
"mimeType": "image/png",
"base64": 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"
}
],
"lifecycleStatus": "Published",
"corporateId": "PES-000126",
'pes_url': 'https://pesregapp-test.cropkey-np.ag/entities/PES-000126',
"classificationLevel": "Restricted",
"dataPools": None,
}
def test_smoke(self):
pes_compound = PESCompound.create(
self.user.default_package,
self.pes_dummy,
'Test PES',
'Test Description'
)
self.assertEqual(PESCompound.objects.count(), 1)
obj = PESCompound.objects.first()
self.assertEqual(obj.name, 'Test PES')
self.assertEqual(obj.description, 'Test Description')
self.assertTrue(isinstance(obj.default_structure, PESStructure))
self.assertEqual(obj.default_structure.pes_link, 'https://pesregapp-test.cropkey-np.ag/entities/PES-000126')
self.assertEqual(obj.default_structure.smiles, "Cn1c2c(=O)n(C)c(=O)n(C)c2nc1")
self.assertTrue(isinstance(obj.normalized_structure, PESStructure))
self.assertEqual(obj.normalized_structure.pes_link, 'https://pesregapp-test.cropkey-np.ag/entities/PES-000126')
self.assertEqual(obj.normalized_structure.smiles, "CN1C(=O)C2=C(N=CN2C)N(C)C1=O")
self.assertEqual(CompoundStructure.objects.count(), 2)
self.assertEqual(PESStructure.objects.count(), 2)
def test_pes_dedup(self):
_ = PESCompound.create(
self.user.default_package,
self.pes_dummy,
'Test PES',
'Test Description'
)
self.assertEqual(PESCompound.objects.count(), 1)
_ = PESCompound.create(
self.user.default_package,
self.pes_dummy,
'Test PES 2',
'Test Description 2'
)
# Assert deduplication works we only have one object
self.assertEqual(PESCompound.objects.count(), 1)
obj = PESCompound.objects.first()
# Assert name and description remain
self.assertEqual(obj.name, 'Test PES')
self.assertEqual(obj.description, 'Test Description')
def test_add_pes_and_compound_with_same_representative(self):
pes = PESCompound.create(
self.user.default_package,
self.pes_dummy,
'Test PES',
'Test Description'
)
regular = Compound.create(
self.user.default_package,
"CN1C(=O)C2=C(N=CN2C)N(C)C1=O", # Already normalized
'Test PES',
'Test Description'
)
self.assertNotEqual(pes, regular)
self.assertTrue(isinstance(pes, PESCompound))
self.assertTrue(isinstance(regular, Compound))
self.assertEqual(Compound.objects.count(), 2)
self.assertEqual(PESCompound.objects.count(), 1)
self.assertEqual(CompoundStructure.objects.count(), 3)
# def test_api_add_pes(self):
#
#
# def test_my_endpoint():
# client = TestClient(router, auth=MockMSAuth())
# response = client.get("/my-endpoint", headers={"Authorization": "Bearer mock-token"})
# assert response.status_code == 200
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