#1292 valid SMARTS with cycles cause error in loader (#1356)

epam · Oct 20, 2023 · 6a5ff1e · 6a5ff1e
1 parent 2e0b7ae
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diff --git a/api/tests/integration/ref/formats/smarts.py.out b/api/tests/integration/ref/formats/smarts.py.out
@@ -53,3 +53,5 @@ CC[C+5]CCCCC
 [#6]-;!@[#6] is ok. smarts_in==smarts_out
 [#6]-;!@[#6] is ok. json_in==json_out
 [#6]-;!@[#6] is ok. expected string found in json
+#1292 test smarts c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]
+smarts loaded OK
diff --git a/api/tests/integration/tests/formats/smarts.py b/api/tests/integration/tests/formats/smarts.py
@@ -174,3 +174,6 @@ def test_smarts_load_save_through_ket(smarts_in, expected_str):
 test_smarts_load_save_through_ket(
     "[#6]-;!@[#6]", '"bonds":[{"type":1,"topology":2,"atoms":[0,1]}]'
 )
+print("#1292 test smarts c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]")
+indigo.loadSmarts("c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8]")
+print("smarts loaded OK")
diff --git a/core/indigo-core/molecule/src/smiles_loader.cpp b/core/indigo-core/molecule/src/smiles_loader.cpp
@@ -1643,6 +1643,9 @@ void SmilesLoader::_parseMolecule()
                         // Without this shift the 9th bond in the second structure is not double
                         _bonds.top() = pending_bond;
                         _bonds.remove(pending_bond_idx);
+                        for (int i = 0; i < _cycles.size(); i++)
+                            if (_cycles[i].pending_bond >= pending_bond_idx)
+                                --_cycles[i].pending_bond;
 
                         _cycles[number].clear();
                         continue;