core: base64 support for binary formats, uninitialized data and #764 …

…fix (#766)

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

@@ -4,3 +4,5 @@ CC[C+5]CCCCC
 **** Load and Save as Molecule ****
 [#6]-[#6]-[#6;+5]-[#6]-[#6]-[#6]-[#6]-[#6]
 CC[C+5]CCCCC
+**** Load and Save as Query with not list ****
+[#6]-[#6]-[!#5!#6!#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]

api/tests/integration/tests/formats/smarts.py

@@ -39,10 +39,45 @@ def testSmarts(m):
 M  END
 """
 
+notlist = """
+  -INDIGO-06202202172D
+
+  0  0  0  0  0  0  0  0  0  0  0 V3000
+M  V30 BEGIN CTAB
+M  V30 COUNTS 9 8 0 0 0
+M  V30 BEGIN ATOM
+M  V30 1 C 4.9359 -3.675 0.0 0
+M  V30 2 C 5.80192 -3.175 0.0 0
+M  V30 3 NOT[B,C,N] 6.66795 -3.675 0.0 0
+M  V30 4 C 7.53397 -3.175 0.0 0
+M  V30 5 C 8.4 -3.675 0.0 0
+M  V30 6 C 9.26603 -3.175 0.0 0
+M  V30 7 C 10.1321 -3.675 0.0 0
+M  V30 8 C 10.9981 -3.175 0.0 0
+M  V30 9 C 11.8641 -3.675 0.0 0
+M  V30 END ATOM
+M  V30 BEGIN BOND
+M  V30 1 1 1 2
+M  V30 2 1 2 3
+M  V30 3 1 3 4
+M  V30 4 1 4 5
+M  V30 5 1 5 6
+M  V30 6 1 6 7
+M  V30 7 1 7 8
+M  V30 8 1 8 9
+M  V30 END BOND
+M  V30 END CTAB
+M  END
+"""
+
 print("**** Load and Save as Query ****")
 m = indigo.loadQueryMolecule(molstr)
 testSmarts(m)
 
 print("**** Load and Save as Molecule ****")
 m = indigo.loadMolecule(molstr)
 testSmarts(m)
+
+print("**** Load and Save as Query with not list ****")
+m = indigo.loadQueryMolecule(notlist)
+print(m.smarts())

api/wasm/indigo-ketcher/CMakeLists.txt

@@ -34,6 +34,8 @@ add_custom_target(${PROJECT_NAME}
 
 add_custom_target(${PROJECT_NAME}-test
         COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/test.js ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/
+        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/test64.cdx ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/
+        COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/test64.ket ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}/
         COMMAND node test
         WORKING_DIRECTORY ${CMAKE_LIBRARY_OUTPUT_DIRECTORY}
         DEPENDS ${PROJECT_NAME}

api/wasm/indigo-ketcher/indigo-ketcher.cpp

@@ -238,49 +238,50 @@ namespace indigo
         IndigoRendererSession& operator=(IndigoRendererSession&&) = delete;
     };
 
-    IndigoKetcherObject loadMoleculeOrReaction(cstring data)
+    IndigoKetcherObject loadMoleculeOrReaction(const std::string& data)
     {
         print_js("loadMoleculeOrReaction:");
-        print_js(data);
         std::vector<std::string> exceptionMessages;
         exceptionMessages.reserve(4);
 
         int objectId = -1;
-        if (std::string(data).find("InChI") == 0)
+        if (data.find("InChI") == 0)
         {
-            objectId = indigoInchiLoadMolecule(data);
+            objectId = indigoInchiLoadMolecule(data.c_str());
             if (objectId >= 0)
                 return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
         }
 
-        objectId = indigoLoadReactionFromString(data);
+        // Let's try a simple molecule
+        print_js("try as molecule");
+        objectId = indigoLoadMoleculeFromBuffer(data.c_str(), data.size());
         if (objectId >= 0)
         {
-            print_js("try as reaction");
-            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETReaction);
+            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
         }
         exceptionMessages.emplace_back(indigoGetLastError());
-        // Let's try query reaction
-        objectId = indigoLoadQueryReactionFromString(data);
+
+        // Let's try reaction
+        print_js("try as reaction");
+        objectId = indigoLoadReactionFromBuffer(data.c_str(), data.size());
         if (objectId >= 0)
         {
-            print_js("try as query reaction");
-            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETReactionQuery);
+            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETReaction);
         }
         exceptionMessages.emplace_back(indigoGetLastError());
-        // Let's try a simple molecule
-        objectId = indigoLoadMoleculeFromString(data);
+        // Let's try query reaction
+        print_js("try as query reaction");
+        objectId = indigoLoadQueryReactionFromBuffer(data.c_str(), data.size());
         if (objectId >= 0)
         {
-            print_js("try as molecule");
-            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
+            return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETReactionQuery);
         }
         exceptionMessages.emplace_back(indigoGetLastError());
         // Let's try query molecule
-        objectId = indigoLoadQueryMoleculeFromString(data);
+        print_js("try as query molecule");
+        objectId = indigoLoadQueryMoleculeFromBuffer(data.c_str(), data.size());
         if (objectId >= 0)
         {
-            print_js("try as query molecule");
             return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMoleculeQuery);
         }
         exceptionMessages.emplace_back(indigoGetLastError());
@@ -306,7 +307,7 @@ namespace indigo
     {
         const IndigoSession session;
         indigoSetOptions(options);
-        IndigoKetcherObject iko = loadMoleculeOrReaction(data.c_str());
+        IndigoKetcherObject iko = loadMoleculeOrReaction(data);
         return iko.toString(options, outputFormat.size() ? outputFormat : "ket");
     }
 

api/wasm/indigo-ketcher/test.js

@@ -414,6 +414,17 @@ M  END
             assert.equal(inchi_aux, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H\nAuxInfo=1/0/N:1,2,6,3,5,4/E:(1,2,3,4,5,6)/rA:6CCCCCC/rB:d1;s2;d3;s4;s1d5;/rC:;;;;;;");
             options.delete();
         });
+
+        test("convert", "cdx_to_ket", () => {
+            let options = new indigo.MapStringString();
+            var fs = require('fs');
+            const cdx_data = fs.readFileSync("test64.cdx");
+            const ket = indigo.convert(cdx_data, "ket", options);
+            const ket_data = indigo.convert(fs.readFileSync("test64.ket"),"ket", options);
+            assert.equal(ket, ket_data);
+            options.delete();
+        });
+
     }
 
     // Dearomatize

api/wasm/indigo-ketcher/test64.cdx

@@ -0,0 +1 @@
+base64::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