From e65da7a7568f42ffcd447ebd7ef9cff42495938b Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 12 Jun 2024 17:38:10 +0200
Subject: [PATCH] test: remove check_resname
---
modules/mol/alg/tests/test_ligand_scoring.py | 27 --------------------
1 file changed, 27 deletions(-)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 934ef7834..64f0b5801 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -318,31 +318,6 @@ class TestLigandScoringFancy(unittest.TestCase):
self.assertAlmostEqual(sc.score_matrix[5, 0], 1.0)
self.assertTrue(np.isnan(sc.score_matrix[6, 0]))
- def test_check_resnames(self):
- """Test that the check_resname argument works.
-
- When set to True, it should raise an error if any residue in the
- representation of the binding site in the model has a different
- name than in the reference. Here we manually modify a residue
- name to achieve that effect. This is only relevant for the LDDTPLIScorer
- """
- trg_4c0a = _LoadMMCIF("4c0a.cif.gz")
- trg = trg_4c0a.Select("cname=C or cname=I")
-
- # Here we modify the name of a residue in 4C0A (THR => TPO in C.15)
- # This residue is in the binding site and should trigger the error
- mdl = ost.mol.CreateEntityFromView(trg, include_exlusive_atoms=False)
- ed = mdl.EditICS()
- ed.RenameResidue(mdl.FindResidue("C", 15), "TPO")
- ed.UpdateXCS()
-
- with self.assertRaises(RuntimeError):
- sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, [mdl.FindResidue("I", 1)], [trg.FindResidue("I", 1)], check_resnames=True)
- sc._compute_scores()
-
- sc = ligand_scoring_lddtpli.LDDTPLIScorer(mdl, trg, [mdl.FindResidue("I", 1)], [trg.FindResidue("I", 1)], check_resnames=False)
- sc._compute_scores()
-
def test_added_mdl_contacts(self):
# binding site for ligand in chain G consists of chains A and B
@@ -467,7 +442,6 @@ class TestLigandScoringFancy(unittest.TestCase):
trg = _LoadMMCIF("1r8q.cif.gz")
trg_4c0a = _LoadMMCIF("4c0a.cif.gz")
sc = ligand_scoring_lddtpli.LDDTPLIScorer(trg, trg_4c0a, None, None,
- check_resnames=False,
add_mdl_contacts=False,
lddt_pli_binding_site_radius = 4.0)
expected_keys = {"J", "F"}
@@ -489,7 +463,6 @@ class TestLigandScoringFancy(unittest.TestCase):
# lddt_pli with added mdl contacts
sc = ligand_scoring_lddtpli.LDDTPLIScorer(trg, trg_4c0a, None, None,
- check_resnames=False,
add_mdl_contacts=True)
self.assertAlmostEqual(sc.score["J"][mol.ResNum(1)], 0.8988340192043895, 5)
self.assertAlmostEqual(sc.score["F"][mol.ResNum(1)], 0.9039735099337749, 5)
--
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