#1254 SMARTS with component-level grouping saved without '()'

Fix UTs
epam · Sep 12, 2023 · 669601c · 669601c
1 parent b771b83
commit 669601c
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Showing 3 changed files with 3 additions and 6 deletions.
diff --git a/core/indigo-core/molecule/query_molecule.h b/core/indigo-core/molecule/query_molecule.h
@@ -401,7 +401,6 @@ namespace indigo
         PtrArray<Bond> _bonds;
 
         std::list<std::unordered_set<int>> _component_neighbors;
-        bool _component_neighbors_valid;
         void _calculateComponentNeighbors();
     };
 

diff --git a/core/indigo-core/molecule/src/query_molecule.cpp b/core/indigo-core/molecule/src/query_molecule.cpp
@@ -26,7 +26,7 @@
 
 using namespace indigo;
 
-QueryMolecule::QueryMolecule() : spatial_constraints(*this), _component_neighbors_valid(false)
+QueryMolecule::QueryMolecule() : spatial_constraints(*this)
 {
 }
 
@@ -2162,8 +2162,6 @@ void QueryMolecule::_calculateComponentNeighbors()
 
 std::list<std::unordered_set<int>>& QueryMolecule::getComponentNeighbors()
 {
-    if (!_component_neighbors_valid)
-        _calculateComponentNeighbors();
-
+    _calculateComponentNeighbors();
     return _component_neighbors;
 }
diff --git a/core/indigo-core/tests/tests/reaction.cpp b/core/indigo-core/tests/tests/reaction.cpp
@@ -66,7 +66,7 @@ TEST_F(IndigoCoreReactionTest, aliases_complex)
     QueryReaction reaction;
     loadQueryReaction("[#6:1]=[#6:2][#6:3].[#6:4]=[#6:5][#6:6]>>[#6:3][#6:2]=[#6:5][#6:6] |$;;R1;;;R2;R1;;;R2$|", reaction);
     reaction.clearAAM();
-    ASSERT_STREQ("[#6]=[#6]-[#6].[#6]=[#6]-[#6]>>[#6]-[#6]=[#6]-[#6] |$;;R1;;;R2;R1;;;R2$|", saveReactionSmiles(reaction, true).c_str());
+    ASSERT_STREQ("[#6]=[#6]-[#6].[#6]=[#6]-[#6]>>[#6]-[#6]=[#6]-[#6]", saveReactionSmiles(reaction, true).c_str());
     ASSERT_STREQ("$RXN\n\n -INDIGO- 0100000000\n\n  2  1\n$MOL\n\n  -INDIGO-01000000002D\n\n  3  2  0  0  0  0  0  0  0  0999 V2000\n    0.0000    0.0000    "
                  "0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000    0.0000   "
                  " 0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  2  0  0  0  0\n  2  3  1  0  0  0  0\nA    3\nR1\nM  END\n$MOL\n\n  "