#1285 Add new query properties support to KET format

Fix C++ UTs
epam · Sep 26, 2023 · 7c696ca · 7c696ca
1 parent e1135fc
commit 7c696ca
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Showing 2 changed files with 129 additions and 27 deletions.
diff --git a/core/indigo-core/tests/tests/formats.cpp b/core/indigo-core/tests/tests/formats.cpp
@@ -350,22 +350,7 @@ TEST_F(IndigoCoreFormatsTest, json_load_save)
 {
     QueryMolecule q_mol;
 
-    char* ket = R"({"root":{"nodes":[{"$ref":"mol0"},{"$ref":"mol1"}]},"mol0":{"type":"molecule","atoms":[
-{"label":"C","location":[6.872400427225807,-8.203302184026775,0]},{"label":"C","location":[8.183693207880431,-9.188796758369131,0]},
-{"label":"C","location":[7.549396700010967,-8.661999658659791,0]},{"label":"C","location":[6.355203274663791,-8.661999658659791,0]},
-{"label":"C","location":[6.183604219405395,-7.66270516029316,0]},{"label":"C","location":[8.01389414271216,-8.184302288631033,0]},
-{"label":"C","location":[5.716306792119568,-9.537294839706838,0]},{"label":"C","location":[6.478602595286669,-9.074097389848514,0]}],
-"bonds":[{"type":1,"atoms":[1,2]},{"type":1,"atoms":[3,4]},{"type":1,"atoms":[4,0]},{"type":1,"atoms":[0,5]},{"type":1,"atoms":[5,1]},
-{"type":1,"atoms":[3,6]},{"type":1,"atoms":[0,7]},{"type":1,"atoms":[6,7]},{"type":1,"atoms":[3,2]}]},
-"mol1":{"type":"molecule","atoms":[{"label":"C","location":[4.759849152128566,-4.125074417174607,0]},
-{"label":"C","location":[6.490150847871433,-4.124589229177203,0]},{"label":"C","location":[5.626637509491239,-3.6249668888501874,0]},
-{"label":"C","location":[6.490150847871433,-5.125532067822148,0]},{"label":"C","location":[4.759849152128566,-5.130020056798137,0]},
-{"label":"C","location":[5.6288208554795585,-5.625033111149812,0]}],"bonds":[{"type":2,"atoms":[2,0]},{"type":2,"atoms":[3,1]},
-{"type":1,"atoms":[0,4]},{"type":1,"atoms":[1,2]},{"type":2,"atoms":[4,5]},{"type":1,"atoms":[5,3]}],
-"sgroups":[{"type":"DAT","atoms":[0,1,2,3,4,5],"context":"Fragment","fieldName":"2323fc","fieldData":"22","bonds":[0,1,2,3,4,5]}]}})";
-
-    BufferScanner scanner(ket);
-    FileScanner sc(dataPath("ket_with_query_properties.ket").c_str());
+    FileScanner sc(dataPath("molecules/basic/ket_with_query_properties.ket").c_str());
     std::string json;
     sc.readAll(json);
     rapidjson::Document data;
@@ -374,24 +359,15 @@ TEST_F(IndigoCoreFormatsTest, json_load_save)
         if (data.HasMember("root"))
         {
             MoleculeJsonLoader loader(data);
-            /**
-            loader.stereochemistry_options = stereochemistry_options;
-            loader.ignore_noncritical_query_features = ignore_noncritical_query_features;
-            loader.treat_x_as_pseudoatom = treat_x_as_pseudoatom;
-            loader.skip_3d_chirality = skip_3d_chirality;
-            loader.ignore_no_chiral_flag = ignore_no_chiral_flag;
-            loader.treat_stereo_as = treat_stereo_as;
-            //*/
             loader.loadMolecule(q_mol);
-            // return;
         }
     }
 
     Array<char> out;
     ArrayOutput std_out(out);
     MoleculeJsonSaver saver(std_out);
+    saver.pretty_json = true;
     saver.saveMolecule(q_mol);
     std::string json_out{out.ptr(), static_cast<std::size_t>(out.size())};
-    printf(json_out.c_str());
-    // ASSERT_EQ(json, json_out);
+    ASSERT_EQ(json, json_out);
 }
diff --git a/data/molecules/basic/ket_with_query_properties.ket b/data/molecules/basic/ket_with_query_properties.ket
@@ -0,0 +1,126 @@
+{
+    "root": {
+        "nodes": [
+            {
+                "$ref": "mol0"
+            }
+        ]
+    },
+    "mol0": {
+        "type": "molecule",
+        "atoms": [
+            {
+                "label": "C",
+                "location": [
+                    6.3348493576049809,
+                    -5.550074577331543,
+                    0.0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    8.06515121459961,
+                    -5.549589157104492,
+                    0.0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    7.2016377449035648,
+                    -5.049966812133789,
+                    0.0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    8.06515121459961,
+                    -6.55053186416626,
+                    0.0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    6.3348493576049809,
+                    -6.555019855499268,
+                    0.0
+                ]
+            },
+            {
+                "label": "C",
+                "location": [
+                    7.203820705413818,
+                    -7.050033092498779,
+                    0.0
+                ],
+                "queryProperties": {
+                    "aromaticity": "aliphatic",
+                    "connectivity": 5,
+                    "ringMembership": 3,
+                    "ringSize": 4
+                }
+            }
+        ],
+        "bonds": [
+            {
+                "type": 2,
+                "atoms": [
+                    2,
+                    0
+                ]
+            },
+            {
+                "type": 2,
+                "atoms": [
+                    3,
+                    1
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    0,
+                    4
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    1,
+                    2
+                ]
+            },
+            {
+                "type": 2,
+                "atoms": [
+                    4,
+                    5
+                ]
+            },
+            {
+                "type": 1,
+                "atoms": [
+                    5,
+                    3
+                ]
+            }
+        ],
+        "sgroups": [
+            {
+                "type": "MUL",
+                "atoms": [
+                    0,
+                    1,
+                    2,
+                    3,
+                    4,
+                    5
+                ],
+                "mul": 1
+            }
+        ]
+    }
+}