From 901de4640cc2f68237af3cdd589dacdc30c85eff Mon Sep 17 00:00:00 2001 From: Liam Brydon Date: Wed, 3 Dec 2025 10:19:34 +1300 Subject: [PATCH] [Fix] Stereochemistry prediction handling (#228 and #238) (#250) **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. {927AC9FF-DBC9-4A19-9E6E-0EDD3B08C7AC}.png 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. {BED66F12-5F07-419E-AAA6-FE1FE5B4F266}.png 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 Reviewed-on: https://git.envipath.com/enviPath/enviPy/pulls/250 Co-authored-by: Liam Brydon Co-committed-by: Liam Brydon --- .gitea/workflows/ci.yaml | 2 +- ...2_node_stereo_removed_pathway_predicted.py | 22 ++++++++++++++++++ epdb/models.py | 10 ++++++++ epdb/views.py | 18 ++++++++------ fixtures/test_fixtures_incl_model.jsonl.gz | Bin 102827 -> 100837 bytes static/js/pw.js | 6 ++++- templates/objects/model.html | 12 ++++++++-- tests/test_compound_model.py | 7 +++--- tests/test_copy_objects.py | 6 +++-- tests/test_dataset.py | 10 +++++--- tests/test_enviformer.py | 6 +++-- tests/test_model.py | 7 +++--- tests/test_multigen_eval.py | 5 ++-- tests/test_reaction_model.py | 6 +++-- tests/test_rule_model.py | 7 +++--- tests/test_simpleambitrule.py | 5 ++-- tests/views/test_compound_views.py | 6 +++-- tests/views/test_model_views.py | 6 ++--- tests/views/test_package_views.py | 5 ++-- tests/views/test_reaction_views.py | 6 +++-- tests/views/test_rule_views.py | 6 +++-- tests/views/test_user_views.py | 13 +++++++---- utilities/chem.py | 4 ++++ 23 files changed, 126 insertions(+), 49 deletions(-) create mode 100644 epdb/migrations/0012_node_stereo_removed_pathway_predicted.py diff --git a/.gitea/workflows/ci.yaml b/.gitea/workflows/ci.yaml index 7de35661..5e897309 100644 --- a/.gitea/workflows/ci.yaml +++ b/.gitea/workflows/ci.yaml @@ -41,7 +41,7 @@ jobs: EP_DATA_DIR: /opt/enviPy/ ALLOWED_HOSTS: 127.0.0.1,localhost DEBUG: True - LOG_LEVEL: DEBUG + LOG_LEVEL: INFO MODEL_BUILDING_ENABLED: True APPLICABILITY_DOMAIN_ENABLED: True ENVIFORMER_PRESENT: True diff --git a/epdb/migrations/0012_node_stereo_removed_pathway_predicted.py b/epdb/migrations/0012_node_stereo_removed_pathway_predicted.py new file mode 100644 index 00000000..648090d7 --- /dev/null +++ b/epdb/migrations/0012_node_stereo_removed_pathway_predicted.py @@ -0,0 +1,22 @@ +# Generated by Django 5.2.7 on 2025-12-02 13:09 + +from django.db import migrations, models + + +class Migration(migrations.Migration): + dependencies = [ + ("epdb", "0011_auto_20251111_1413"), + ] + + operations = [ + migrations.AddField( + model_name="node", + name="stereo_removed", + field=models.BooleanField(default=False), + ), + migrations.AddField( + model_name="pathway", + name="predicted", + field=models.BooleanField(default=False), + ), + ] diff --git a/epdb/models.py b/epdb/models.py index 67a34829..cfac5d6a 100644 --- a/epdb/models.py +++ b/epdb/models.py @@ -1593,6 +1593,7 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin): setting = models.ForeignKey( "epdb.Setting", verbose_name="Setting", on_delete=models.CASCADE, null=True, blank=True ) + predicted = models.BooleanField(default=False, null=False) @property def root_nodes(self): @@ -1804,6 +1805,7 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin): smiles: str, name: Optional[str] = None, description: Optional[str] = None, + predicted: bool = False, ): pw = Pathway() pw.package = package @@ -1816,6 +1818,7 @@ class Pathway(EnviPathModel, AliasMixin, ScenarioMixin): pw.name = name if description is not None and description.strip() != "": pw.description = nh3.clean(description, tags=s.ALLOWED_HTML_TAGS).strip() + pw.predicted = predicted pw.save() try: @@ -1946,6 +1949,7 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin): ) out_edges = models.ManyToManyField("epdb.Edge", verbose_name="Outgoing Edges") depth = models.IntegerField(verbose_name="Node depth", null=False, blank=False) + stereo_removed = models.BooleanField(default=False, null=False) def _url(self): return "{}/node/{}".format(self.pathway.url, self.uuid) @@ -1955,6 +1959,7 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin): return { "depth": self.depth, + "stereo_removed": self.stereo_removed, "url": self.url, "node_label_id": self.default_node_label.url, "image": f"{self.url}?image=svg", @@ -1980,12 +1985,17 @@ class Node(EnviPathModel, AliasMixin, ScenarioMixin): name: Optional[str] = None, description: Optional[str] = None, ): + stereo_removed = False + if pathway.predicted and FormatConverter.has_stereo(smiles): + smiles = FormatConverter.standardize(smiles, remove_stereo=True) + stereo_removed = True c = Compound.create(pathway.package, smiles, name=name, description=description) if Node.objects.filter(pathway=pathway, default_node_label=c.default_structure).exists(): return Node.objects.get(pathway=pathway, default_node_label=c.default_structure) n = Node() + n.stereo_removed = stereo_removed n.pathway = pathway n.depth = depth diff --git a/epdb/views.py b/epdb/views.py index accce6f1..335743d5 100644 --- a/epdb/views.py +++ b/epdb/views.py @@ -961,9 +961,9 @@ def package_model(request, package_uuid, model_uuid): # Check if smiles is non empty and valid if smiles == "": return JsonResponse({"error": "Received empty SMILES"}, status=400) - + stereo = FormatConverter.has_stereo(smiles) try: - stand_smiles = FormatConverter.standardize(smiles) + stand_smiles = FormatConverter.standardize(smiles, remove_stereo=True) except ValueError: return JsonResponse({"error": f'"{smiles}" is not a valid SMILES'}, status=400) @@ -974,7 +974,7 @@ def package_model(request, package_uuid, model_uuid): current_user, predict_simple, current_model.pk, stand_smiles ) - res = [] + res = {"pred": [], "stereo": stereo} for pr in pred_res: if len(pr) > 0: @@ -983,7 +983,7 @@ def package_model(request, package_uuid, model_uuid): logger.debug(f"Checking {prod_set}") products.append(tuple([x for x in prod_set])) - res.append( + res["pred"].append( { "products": list(set(products)), "probability": pr.probability, @@ -1931,7 +1931,6 @@ def package_pathways(request, package_uuid): "Pathway prediction failed!", "Pathway prediction failed due to missing or empty SMILES", ) - try: stand_smiles = FormatConverter.standardize(smiles) except ValueError: @@ -1954,8 +1953,13 @@ def package_pathways(request, package_uuid): prediction_setting = SettingManager.get_setting_by_url(current_user, prediction_setting) else: prediction_setting = current_user.prediction_settings() - - pw = Pathway.create(current_package, stand_smiles, name=name, description=description) + pw = Pathway.create( + current_package, + stand_smiles, + name=name, + description=description, + predicted=pw_mode in {"predict", "incremental"}, + ) # set mode pw.kv.update({"mode": pw_mode}) diff --git a/fixtures/test_fixtures_incl_model.jsonl.gz b/fixtures/test_fixtures_incl_model.jsonl.gz index c09475efa90775def2d6004afac3583e3d4797b2..2f24cca5fe264c8207f4a8d8f64b2bdf72e6e200 100644 GIT binary patch literal 100837 zcmXtfQ;;Z359Q37oPIZ!#ldc3W3LM~n z>(8*xl_M5g>QA5CfZ~Z*DWQ0~o_12k3yUkGYxa7^G-s0I0p)AC2gFA6bg?2!T|-@) z93xn}e_FF)VQ zHG6eyPaPTD> zkodCt)2dWjI`|-M7^ILzW#cRfE?-hCBm z(pIcHd;Wgi{l09GrPJ??N_-Coi&crm{XFcj&CMM}b(!tO@O8EI{_b>mzaITPsQUFl z(arQKTWah3VRxOIMLqghQhB;L+`2rG3j7r?H9<0kvM}onhG4#9Q)}&k&ZN{Hzg3=y 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"; + popupContent = ""; + if (n.stereo_removed) { + popupContent += "Removed stereochemistry for prediction"; + } + popupContent += "" + n.name + "
"; popupContent += "Depth " + n.depth + "
" if (appDomainViewEnabled) { diff --git a/templates/objects/model.html b/templates/objects/model.html index 7693e3df..84524ac8 100644 --- a/templates/objects/model.html +++ b/templates/objects/model.html @@ -117,7 +117,9 @@
-
Predict
+
+ Predict +
@@ -193,7 +195,13 @@ {# FIXME: This is a hack to get the precision recall curve data into the JavaScript code. #}