From 80fcb5a0b24379e9f2dc79a99bde0750c3d56c34 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 18 Jan 2023 15:50:04 +0100
Subject: [PATCH] feat: SCHWED-5783 ensure is_ligand is set properly upon
Copy()
---
modules/mol/alg/tests/test_ligand_scoring.py | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/modules/mol/alg/tests/test_ligand_scoring.py b/modules/mol/alg/tests/test_ligand_scoring.py
index 98eda2831..8b3121d97 100644
--- a/modules/mol/alg/tests/test_ligand_scoring.py
+++ b/modules/mol/alg/tests/test_ligand_scoring.py
@@ -23,6 +23,8 @@ class TestLigandScoring(unittest.TestCase):
assert len(sc.target_ligands) == 7
assert len(sc.model_ligands) == 1
+ assert len([r for r in sc.target.residues if r.is_ligand]) == 7
+ assert len([r for r in sc.model.residues if r.is_ligand]) == 1
def test_init_given_ligands(self):
"""Test that we can instantiate the scorer with ligands contained in
@@ -38,6 +40,9 @@ class TestLigandScoring(unittest.TestCase):
assert len(sc.target_ligands) == 4
assert len(sc.model_ligands) == 1
+ # IsLigand flag should still be set even on not selected ligands
+ assert len([r for r in sc.target.residues if r.is_ligand]) == 7
+ assert len([r for r in sc.model.residues if r.is_ligand]) == 1
# Ensure the residues are not copied
assert len(sc.target.Select("rname=MG").residues) == 2
@@ -83,6 +88,9 @@ class TestLigandScoring(unittest.TestCase):
assert len(sc.target_ligands) == 7
assert len(sc.model_ligands) == 1
+ # Ensure we set the is_ligand flag
+ assert len([r for r in sc.target.residues if r.is_ligand]) == 7
+ assert len([r for r in sc.model.residues if r.is_ligand]) == 1
# Pass residues
mdl_ligs_res = [mdl_ligs[0].residues[0]]
--
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