#1331 Ring bond count 'As drawn' saved wrong (#1352)

api/tests/integration/ref/formats/custom_query.py.out

@@ -1,2 +1,4 @@
 **** #1310 error at opening SMARTS with comma ****
 [#6]1-[#6]=[#6]-[#6]=[#6]-[b;r;3;s&2,X3]=1 OK. Expected string found.
+**** #1331 wrong smarts for ring bond count as drawn ****
+ket_with_rb_as_drawn.ket OK. Smarts equals expected string '[#6](-[#6])(-[#6;x0])-[#6]'

api/tests/integration/tests/formats/custom_query.py

@@ -11,6 +11,8 @@
 
 indigo = Indigo()
 
+ref_path = joinPathPy("ref/", __file__)
+
 
 def test_smarts_to_ket(smarts_in, expected_str):
     mol = indigo.loadSmarts(smarts_in)
@@ -21,8 +23,25 @@ def test_smarts_to_ket(smarts_in, expected_str):
         print("%s FAILED. Expected string not found." % smarts_in)
 
 
+def test_ket_to_smarts(filename, expected_str):
+    mol = indigo.loadQueryMoleculeFromFile(os.path.join(ref_path, filename))
+    smarts = mol.smarts()
+    if smarts == expected_str:
+        print(
+            "%s OK. Smarts equals expected string '%s'"
+            % (filename, expected_str)
+        )
+    else:
+        print(
+            "%s FAILED. Expected '%s', generated smarts '%s'"
+            % (filename, expected_str, smarts)
+        )
+
+
 print("**** #1310 error at opening SMARTS with comma ****")
 test_smarts_to_ket(
     "[#6]1-[#6]=[#6]-[#6]=[#6]-[b;r;3;s&2,X3]=1",
     '"queryProperties":{"customQuery":"b;r;3;s&2,X3"}',
 )
+print("**** #1331 wrong smarts for ring bond count as drawn ****")
+test_ket_to_smarts("ket_with_rb_as_drawn.ket", "[#6](-[#6])(-[#6;x0])-[#6]")

api/tests/integration/tests/formats/ref/ket_with_rb_as_drawn.ket

@@ -0,0 +1,70 @@
+{
+    "root": {
+        "nodes": [
+            {
+                "$ref": "mol0"
+            }
+        ]
+    },
+    "mol0": {
+        "type": "molecule",
+        "atoms": [
+            {
+                "label": "C",
+                "location": [
+                    10.366987298107782,
+                    -9.325000000000001,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    11.23301270189222,
+                    -8.825000000000001,
+                    0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    9.500961894323343,
+                    -8.825000000000001,
+                    0
+                ],
+                "ringBondCount": -2
+            },
+            {
+                "label": "C",
+                "location": [
+                    10.366987298107782,
+                    -10.325000000000001,
+                    0
+                ]
+            }
+        ],
+        "bonds": [
+            {
+                "type": 1,
+                "atoms": [
+                    0,
+                    1
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    0,
+                    2
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    0,
+                    3
+                ]
+            }
+        ]
+    }
+}

core/indigo-core/molecule/src/query_molecule.cpp

@@ -579,7 +579,7 @@ void QueryMolecule::writeSmartsAtom(Output& output, Atom* atom, int aam, int chi
     }
 
     case ATOM_RING_BONDS_AS_DRAWN: {
-        output.printf("x:%d", atom->value_min);
+        output.printf("x0"); // exact value should be writed in extended part
         break;
     }