From dea9f24874af07ffab3fc49acee353f3414baa50 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Fri, 1 Mar 2024 11:26:50 +0100
Subject: [PATCH] test: also test behavior with rmsd_assignment=True
---
modules/mol/alg/tests/test_ligand_scoring.py | 27 +++++++++++++++-----
1 file changed, 20 insertions(+), 7 deletions(-)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 4d39ced9c..f61fd88f1 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -724,6 +724,7 @@ class TestLigandScoring(unittest.TestCase):
disambiguation code (which checks for the best lDDT-PLI when 2 RMSDs
are identical) works in this case (where there is no lDDT-PLI to
disambiguate the RMSDs).
+ - We get lDDT-PLI = None with RMSD assignment
"""
trg = _LoadPDB("T1118v1.pdb")
trg_lig = _LoadEntity("T1118v1_001.sdf")
@@ -733,13 +734,25 @@ class TestLigandScoring(unittest.TestCase):
# Ensure it's unassigned in lDDT
sc = LigandScorer(mdl, trg, [mdl_lig, mdl_lig], [trg_lig, trg_lig],
radius=5, lddt_pli_radius=4, rename_ligand_chain=True)
- assert sc.lddt_pli == {}
- assert sc.unassigned_target_ligands['00001_C'][1] == "no_contact"
- assert sc.unassigned_target_ligands['00001_C_2'][1] == "no_contact"
- assert sc.unassigned_model_ligands['00001_FE'][1] == "no_contact"
- assert sc.unassigned_model_ligands['00001_FE_2'][1] == "no_contact"
- # However the first ligand should have an RMSD
- self.assertAlmostEqual(sc.rmsd['00001_FE'][1], 2.1703031063079834, 4)
+ self.assertEqual(sc.lddt_pli, {})
+ self.assertEqual(sc.unassigned_target_ligands['00001_C'][1], "no_contact")
+ self.assertEqual(sc.unassigned_target_ligands['00001_C_2'][1], "no_contact")
+ self.assertEqual(sc.unassigned_model_ligands['00001_FE'][1], "no_contact")
+ self.assertEqual(sc.unassigned_model_ligands['00001_FE_2'][1], "no_contact")
+ # However RMSD should be assigned
+ self.assertAlmostEqual(sc.rmsd['00001_FE'][1], 2.1703, 4)
+ self.assertAlmostEqual(sc.rmsd['00001_FE_2'][1], 2.1703, 4)
+
+ # Check with RMSD assignment
+ sc2 = LigandScorer(mdl, trg, [mdl_lig, mdl_lig], [trg_lig, trg_lig],
+ radius=5, lddt_pli_radius=4, rename_ligand_chain=True,
+ rmsd_assignment=True)
+ self.assertEqual(sc2.unassigned_target_ligands, {})
+ self.assertEqual(sc2.unassigned_model_ligands, {})
+ self.assertIsNone(sc2.lddt_pli['00001_FE'][1])
+ self.assertIsNone(sc2.lddt_pli['00001_FE_2'][1])
+ self.assertAlmostEqual(sc2.rmsd['00001_FE'][1], 2.1703, 4)
+ self.assertAlmostEqual(sc2.rmsd['00001_FE_2'][1], 2.1703, 4)
if __name__ == "__main__":
--
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