#2935 Make pKa value calculation available via API call

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

@@ -423,6 +423,7 @@ namespace indigo
                 if (objectId >= 0)
                     return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
             }
+
             if (use_document)
             {
                 print_js("try as document");
@@ -514,6 +515,16 @@ namespace indigo
                 }
             }
             exceptionMessages.emplace_back(indigoGetLastError());
+
+            // Let's try a simple molecule
+            print_js("try as molecule");
+            objectId = indigoLoadMoleculeFromBuffer(data.c_str(), data.size());
+            if (objectId >= 0)
+            {
+                return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
+            }
+            exceptionMessages.emplace_back(indigoGetLastError());
+
             // Let's try query molecule
             print_js("try as query molecule");
             objectId = indigoLoadQueryMoleculeFromBuffer(data.c_str(), data.size());
@@ -530,15 +541,6 @@ namespace indigo
                 return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETReactionQuery);
             }
 
-            // Let's try a simple molecule
-            print_js("try as molecule");
-            objectId = indigoLoadMoleculeFromBuffer(data.c_str(), data.size());
-            if (objectId >= 0)
-            {
-                return IndigoKetcherObject(objectId, IndigoKetcherObject::EKETMolecule);
-            }
-            exceptionMessages.emplace_back(indigoGetLastError());
-
             // Let's try reaction
             print_js("try as reaction");
             objectId = indigoLoadReactionFromBuffer(data.c_str(), data.size());
@@ -707,6 +709,27 @@ namespace indigo
         return _checkResultString(indigoCheckObj(iko.id(), properties.c_str()));
     }
 
+    std::string pka(const std::string& data, const std::map<std::string, std::string>& options)
+    {
+        const IndigoSession session;
+        const auto iko = loadMoleculeOrReaction(data.c_str(), options);
+        return std::to_string(indigoPka(iko.id()));
+    }
+
+    std::string logp(const std::string& data, const std::map<std::string, std::string>& options)
+    {
+        const IndigoSession session;
+        const auto iko = loadMoleculeOrReaction(data.c_str(), options);
+        return std::to_string(indigoLogP(iko.id()));
+    }
+
+    std::string molarRefractivity(const std::string& data, const std::map<std::string, std::string>& options)
+    {
+        const IndigoSession session;
+        const auto iko = loadMoleculeOrReaction(data.c_str(), options);
+        return std::to_string(indigoMolarRefractivity(iko.id()));
+    }
+
     std::string calculateCip(const std::string& data, const std::string& outputFormat, const std::map<std::string, std::string>& options)
     {
         const IndigoSession session;
@@ -1149,7 +1172,9 @@ namespace indigo
         emscripten::function("calculateMacroProperties", &calculateMacroProperties);
         emscripten::function("render", &render);
         emscripten::function("reactionComponents", &reactionComponents);
-
+        emscripten::function("pka", &pka);
+        emscripten::function("logp", &logp);
+        emscripten::function("molarRefractivity", &molarRefractivity);
         emscripten::register_vector<int>("VectorInt");
         emscripten::register_map<std::string, std::string>("MapStringString");
     };

api/wasm/indigo-ketcher/test/test.js

@@ -1263,6 +1263,36 @@ M  END
         });
     }
 
+    {
+        test("calculate pka", "PKa", () => {
+            let options = new indigo.MapStringString();
+            let pka = indigo.pka('C([C@@H](C(=O)O)N)S', options);            
+            assert.equal(pka.toString(), '4.006667');
+            options.delete();
+            assert(true);
+        });
+    }
+
+    {
+        test("calculate LogP", "LogP", () => {
+            let options = new indigo.MapStringString();
+            let pka = indigo.logp('C([C@@H](C(=O)O)N)S', options);            
+            assert.equal(pka.toString(), '-0.671900');
+            options.delete();
+            assert(true);
+        });
+    }
+
+    {
+        test("molar refractivity", "molarRefractivity", () => {
+            let options = new indigo.MapStringString();
+            let pka = indigo.molarRefractivity('C([C@@H](C(=O)O)N)S', options);            
+            assert.equal(pka.toString(), '29.464200');
+            options.delete();
+            assert(true);
+        });
+    }
+
     // Run tests
     run();
 });