forked from enviPath/enviPy
Liam Brydon
901de4640c
**This pull request will need a separate migration pull-request**
I have added an alert box in two places when the user tries to predict with stereo chemistry.
When a user predicts a pathway with stereo chemistry an alert box is shown in that node's hover.
To do this I added two new fields. Pathway now has a "predicted" BooleanField indicating whether it was predicted or not. It is set to True if the pathway mode for prediction is "predict" or "incremental" and False if it is "build". I think it is a flag that could be useful in the future, perhaps for analysing how many predicted pathways are in enviPath?
Node now has a `stereo_removed` BooleanField which is set to True if the Node's parent Pathways has "predicted" as true and the node SMILES has stereochemistry.
<img width="500" alt="{927AC9FF-DBC9-4A19-9E6E-0EDD3B08C7AC}.png" src="attachments/69ea29bc-c2d2-4cd2-8e98-aae5c5737f69">
When a user does a prediction on a model's page it shows at the top of the list. This did not require any new fields as the entered SMILES does not get saved anywhere.
<img width="500" alt="{BED66F12-5F07-419E-AAA6-FE1FE5B4F266}.png" src="attachments/5fcc3a9b-4d1a-4e48-acac-76b7571f6507">
I think the alert box is an alright solution but if you have a great idea for something that looks/fits better please change it or let me know.
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#250
Co-authored-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
Co-committed-by: Liam Brydon <lbry121@aucklanduni.ac.nz>
128 lines
4.3 KiB
Python
128 lines
4.3 KiB
Python
from django.conf import settings as s
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from django.test import TestCase, override_settings
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from django.urls import reverse
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from epdb.logic import UserManager
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from epdb.models import User
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Package = s.GET_PACKAGE_MODEL()
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@override_settings(MODEL_DIR=s.FIXTURE_DIRS[0] / "models", CELERY_TASK_ALWAYS_EAGER=True)
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class ModelViewTest(TestCase):
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fixtures = ["test_fixtures_incl_model.jsonl.gz"]
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@classmethod
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def setUpClass(cls):
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super(ModelViewTest, cls).setUpClass()
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cls.user1 = UserManager.create_user(
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"user1",
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"user1@envipath.com",
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"SuperSafe",
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set_setting=True,
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add_to_group=True,
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is_active=True,
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)
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cls.user1_default_package = cls.user1.default_package
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cls.model_package = Package.objects.get(name="Fixtures")
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def setUp(self):
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self.client.force_login(self.user1)
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def test_predict(self):
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self.client.force_login(User.objects.get(username="admin"))
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response = self.client.get(
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reverse(
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"package model detail",
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kwargs={
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"package_uuid": str(self.model_package.uuid),
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"model_uuid": str(self.model_package.models.first().uuid),
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},
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),
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{
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"classify": "ILikeCats!",
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"smiles": "CCN(CC)C(=O)C1=CC(=CC=C1)CO",
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},
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)
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expected = [
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{
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"products": [["O=C(O)C1=CC(CO)=CC=C1", "CCNCC"]],
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"probability": 0.25,
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"btrule": {
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"url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/0e6e9290-b658-4450-b291-3ec19fa19206",
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"name": "bt0430-4011",
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},
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},
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{
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"products": [["CCNC(=O)C1=CC(CO)=CC=C1", "CC=O"]],
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"probability": 0.0,
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"btrule": {
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"url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/27a3a353-0b66-4228-bd16-e407949e90df",
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"name": "bt0243-4301",
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},
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},
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{
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"products": [["CCN(CC)C(=O)C1=CC(C=O)=CC=C1"]],
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"probability": 0.75,
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"btrule": {
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"url": "http://localhost:8000/package/1869d3f0-60bb-41fd-b6f8-afa75ffb09d3/simple-ambit-rule/2f2e0c39-e109-4836-959f-2bda2524f022",
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"name": "bt0001-3568",
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},
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},
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]
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actual = response.json()["pred"]
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self.assertEqual(actual, expected)
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response = self.client.get(
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reverse(
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"package model detail",
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kwargs={
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"package_uuid": str(self.model_package.uuid),
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"model_uuid": str(self.model_package.models.first().uuid),
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},
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),
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{
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"classify": "ILikeCats!",
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"smiles": "",
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},
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)
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self.assertEqual(response.status_code, 400)
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self.assertEqual(response.json()["error"], "Received empty SMILES")
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response = self.client.get(
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reverse(
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"package model detail",
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kwargs={
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"package_uuid": str(self.model_package.uuid),
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"model_uuid": str(self.model_package.models.first().uuid),
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},
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),
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{
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"classify": "ILikeCats!",
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"smiles": " ", # Input should be stripped
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},
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)
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self.assertEqual(response.status_code, 400)
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self.assertEqual(response.json()["error"], "Received empty SMILES")
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response = self.client.get(
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reverse(
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"package model detail",
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kwargs={
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"package_uuid": str(self.model_package.uuid),
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"model_uuid": str(self.model_package.models.first().uuid),
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},
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),
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{
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"classify": "ILikeCats!",
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"smiles": "RandomInput",
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},
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)
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self.assertEqual(response.status_code, 400)
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self.assertEqual(response.json()["error"], '"RandomInput" is not a valid SMILES')
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