From 529dd1ef67be593a65e1c3eab80a768573824f16 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Thu, 1 Jun 2023 09:15:45 +0200
Subject: [PATCH] test: SCHWED-5540 add test for custom mapping
---
modules/mol/alg/tests/test_ligand_scoring.py | 11 +++++++++++
1 file changed, 11 insertions(+)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 3adeaf5f9..2cd83eca0 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -377,6 +377,17 @@ class TestLigandScoring(unittest.TestCase):
assert sc.rmsd_details["L_2"][1]["chain_mapping"] == {'C': 'A'}
assert sc.lddt_pli_details["L_2"][1]["chain_mapping"] == {'C': 'A'}
+ # Custom
+ sc = LigandScorer(mdl, trg, None, None, global_chain_mapping=True, custom_mapping={'A': 'A'})
+ assert sc.rmsd_details["L_2"][1]["chain_mapping"] == {'A': 'A'}
+ assert sc.lddt_pli_details["L_2"][1]["chain_mapping"] == {'A': 'A'}
+
+ # Custom only active with global chain mapping
+ sc = LigandScorer(mdl, trg, None, None, global_chain_mapping=False, custom_mapping={'A': 'A'})
+ assert sc.rmsd_details["L_2"][1]["chain_mapping"] == {'A': 'A'}
+ assert sc.lddt_pli_details["L_2"][1]["chain_mapping"] == {'C': 'A'}
+
+
def test_rmsd_assignment(self):
"""Test that the RMSD-based assignment works.
--
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