jebus/enviPy-bayer
1
0
Fork 0
forked from enviPath/enviPy
Code Issues Pull Requests Actions Releases Activity

[Feature] Show Multi Gen Eval + Batch Prediction (#267)

Browse Source 
Co-authored-by: Tim Lorsbach <tim@lorsba.ch>
Reviewed-on: enviPath/enviPy#267
This commit is contained in:
jebus
2025-12-15 08:48:28 +13:00
parent 648ec150a9
commit d2d475b990
18 changed files with 1102 additions and 232 deletions
Download Patch File Download Diff File Expand all files Collapse all files

76
tests/test_sobjects.py
View File

@ -1,20 +1,20 @@
from unittest.mock import Mock, patch
from django.test import TestCase
from epdb.logic import SNode, SEdge
from epdb.logic import SEdge, SNode, SPathway
from epdb.models import Pathway, Setting
from utilities.chem import PredictionResult, ProductSet
class SObjectTest(TestCase):
def setUp(self):
pass
class SNodeTest(TestCase):
def test_snode_eq(self):
snode1 = SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)
snode2 = SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)
assert snode1 == snode2
self.assertEqual(snode1, snode2)
def test_snode_hash(self):
pass
class SEdgeTest(TestCase):
def test_sedge_eq(self):
sedge1 = SEdge(
[SNode("CN1C2C(N(C(N(C)C=2N=C1)=O)C)=O", 0)],
@ -26,4 +26,62 @@ class SObjectTest(TestCase):
[SNode("CN1C(=O)NC2=C(C1=O)N(C)C=N2", 1), SNode("C=O", 1)],
rule=None,
)
assert sedge1 == sedge2
self.assertEqual(sedge1, sedge2)
class SPathwayTest(TestCase):
def setUp(self):
"""Set up test data for SPathway tests."""
self.test_smiles = "CCN(CC)C(=O)C1=CC(=CC=C1)CO"
self.mock_setting = Mock(spec=Setting)
self.mock_pathway = Mock(spec=Pathway)
def test_predict_step_basic(self):
"""Test basic predict_step functionality."""
spw = SPathway(root_nodes=self.test_smiles, prediction_setting=self.mock_setting)
# e.g. bt0002
pr = PredictionResult(
[
ProductSet(["CC1=CC=C(C2OC(CO)C(=O)C(O)C2O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
ProductSet(["CC1=CC=C(C2OC(CO)C(O)C(O)C2=O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
ProductSet(["CC1=CC=C(C2OC(CO)C(O)C(=O)C2O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
],
0.17,
None,
)
with patch.object(self.mock_setting, "expand", return_value=[pr]):
spw.predict_step(from_depth=0)
self.assertEqual(len(spw.smiles_to_node.keys()), 4)
self.assertEqual(len(spw.edges), 3)
def test_to_json(self):
"""Test basic predict_step functionality."""
spw = SPathway(root_nodes=self.test_smiles, prediction_setting=self.mock_setting)
# e.g. bt0002
pr = PredictionResult(
[
ProductSet(["CC1=CC=C(C2OC(CO)C(=O)C(O)C2O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
ProductSet(["CC1=CC=C(C2OC(CO)C(O)C(O)C2=O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
ProductSet(["CC1=CC=C(C2OC(CO)C(O)C(=O)C2O)C=C1CC1=CC=C(C2=CC=C(F)C=C2)S1"]),
],
0.17,
None,
)
with patch.object(self.mock_setting, "expand", return_value=[pr]):
spw.predict_step(from_depth=0)
self.assertEqual(len(spw.smiles_to_node.keys()), 4)
self.assertEqual(len(spw.edges), 3)
json_result = spw.to_json()
self.assertIsInstance(json_result, dict)
self.assertIn("nodes", json_result)
self.assertIn("edges", json_result)
self.assertEqual(len(json_result["nodes"]), 4)
self.assertEqual(len(json_result["edges"]), 3)