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marrink-lab · Oct 23, 2023 · 3c643ae · 3c643ae
1 parent 81d9f71
commit 3c643ae
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Showing 2 changed files with 5 additions and 8 deletions.
diff --git a/vermouth/processors/annotate_mut_mod.py b/vermouth/processors/annotate_mut_mod.py
@@ -226,10 +226,9 @@ def annotate_modifications(molecule, modifications, mutations):
                     for node_idx in res['graph']:
                         molecule.nodes[node_idx][key] = molecule.nodes[node_idx].get(key, []) + [mod]
             if mod_found == False:
-                LOGGER.warning('{} with resid {} not found. '
-                                 'No modification made.'
-                                 ''.format(resspec['resname'], resspec['resid']))
-
+                LOGGER.warning('Mutation "{}" not found. '
+                               'Check target resid!'
+                               ''.format(_format_resname(resspec)))
 
 class AnnotateMutMod(Processor):
     """

diff --git a/vermouth/tests/test_annotate_mut_mod.py b/vermouth/tests/test_annotate_mut_mod.py
@@ -17,8 +17,6 @@
 
 import networkx as nx
 import pytest
-from contextlib import nullcontext as does_not_raise
-import logging
 from vermouth.molecule import Molecule
 from vermouth.forcefield import ForceField
 from vermouth.processors.annotate_mut_mod import (
@@ -291,8 +289,8 @@ def test_nter_cter_modifications(node_data, edge_data, expected):
     mol = Molecule(force_field=ForceField(FF_UNIVERSAL_TEST))
     mol.add_nodes_from(enumerate(node_data))
     mol.add_edges_from(edge_data)
-    modification = [({'resname': 'cter', 'resid': 3}, 'C-ter'), 
-                    ({'resname': 'nter', 'resid': 1}, 'N-ter')]
+    modification = [({'resname': 'cter'}, 'C-ter'), 
+                    ({'resname': 'nter'}, 'N-ter')]
 
     annotate_modifications(mol, modification, [])