Update MinimalLib for Function Exposure: runReactants

Code/MinimalLib/jswrapper.cpp

@@ -351,11 +351,13 @@ emscripten::val get_mmpa_frags_helper(const JSMol &self, unsigned int minCuts,
   return obj;
 }
 #endif
+
 }  // namespace
 
 using namespace emscripten;
 EMSCRIPTEN_BINDINGS(RDKit_minimal) {
   register_vector<std::string>("StringList");
+  register_vector<JSMolList>("VectorJSMolListPtr");
 
   class_<JSMol>("Mol")
       .function("is_valid", &JSMol::is_valid)
@@ -565,6 +567,9 @@ EMSCRIPTEN_BINDINGS(RDKit_minimal) {
 #ifdef RDK_BUILD_MINIMAL_LIB_RXN
   class_<JSReaction>("Reaction")
 #ifdef __EMSCRIPTEN__
+      .function("run_reactants", select_overload<std::vector<JSMolList>(
+                                     const JSMolList &, unsigned int) const>(
+                                     &JSReaction::run_reactants))
       .function("draw_to_canvas_with_offset", &draw_rxn_to_canvas_with_offset)
       .function("draw_to_canvas", &draw_rxn_to_canvas)
       .function("draw_to_canvas_with_highlights",

Code/MinimalLib/minilib.cpp

@@ -51,7 +51,8 @@ namespace rj = rapidjson;
 using namespace RDKit;
 
 namespace {
-static const char *NO_SUPPORT_FOR_PATTERN_FPS = "This SubstructLibrary was built without support for pattern fps";
+static const char *NO_SUPPORT_FOR_PATTERN_FPS =
+    "This SubstructLibrary was built without support for pattern fps";
 
 std::string mappingToJsonArray(const ROMol &mol) {
   std::vector<unsigned int> atomMapping;
@@ -561,9 +562,7 @@ void JSMol::straighten_depiction(bool minimizeRotation) {
   RDDepict::straightenDepiction(*d_mol, -1, minimizeRotation);
 }
 
-bool JSMol::is_valid() const {
-  return true;
-}
+bool JSMol::is_valid() const { return true; }
 
 std::pair<JSMolList *, std::string> JSMol::get_frags(
     const std::string &details_json) {
@@ -642,9 +641,40 @@ std::string JSReaction::get_svg_with_highlights(
   int h = d_defaultHeight;
   return MinimalLib::rxn_to_svg(*d_rxn, w, h, details);
 }
+bool JSReaction::is_valid() const { return true; }
 
-bool JSReaction::is_valid() const {
-  return true;
+std::vector<JSMolList> JSReaction::run_reactants(const JSMolList &reactants,
+                                                unsigned int maxProducts) const {
+  if (!d_rxn) {
+    std::cerr << "Error: d_rxn is null\n";
+    return {};
+  }
+  d_rxn->initReactantMatchers();
+  RDKit::MOL_SPTR_VECT reactant_vec;
+
+  for (const auto &reactant : reactants.mols()) {
+    if (!reactant) {
+      std::cerr << "Error: reactant is null\n";
+      continue;
+    }
+    reactant_vec.push_back(RDKit::ROMOL_SPTR(reactant));
+  }
+
+  std::vector<RDKit::MOL_SPTR_VECT> prods;
+  try {
+    prods = d_rxn->runReactants(reactant_vec, maxProducts);
+  } catch (const std::exception& e) {
+    std::cerr << "Error running reactants: " << e.what() << '\n';
+    return {};
+  }
+  std::vector<JSMolList> newResults;
+  for (auto &mol_array: prods) {
+    if (mol_array.empty()) {
+      std::cerr << "Warning: mol_array is empty\n";
+    }
+    newResults.push_back(JSMolList(mol_array));
+  }
+  return newResults;
 }
 #endif
 
@@ -694,9 +724,10 @@ size_t JSMolList::insert(size_t idx, const JSMol &mol) {
 }
 
 #ifdef RDK_BUILD_MINIMAL_LIB_SUBSTRUCTLIBRARY
-JSSubstructLibrary::JSSubstructLibrary(unsigned int num_bits) :
-  d_fpHolder(nullptr) {
-  boost::shared_ptr<CachedTrustedSmilesMolHolder> molHolderSptr(new CachedTrustedSmilesMolHolder());
+JSSubstructLibrary::JSSubstructLibrary(unsigned int num_bits)
+    : d_fpHolder(nullptr) {
+  boost::shared_ptr<CachedTrustedSmilesMolHolder> molHolderSptr(
+      new CachedTrustedSmilesMolHolder());
   boost::shared_ptr<PatternHolder> fpHolderSptr;
   d_molHolder = molHolderSptr.get();
   if (num_bits) {
@@ -872,16 +903,17 @@ bool allow_non_tetrahedral_chirality(bool value) {
 #ifdef RDK_BUILD_MINIMAL_LIB_MCS
 namespace {
 MCSResult getMcsResult(const JSMolList &molList,
-               const std::string &details_json) {
+                       const std::string &details_json) {
   MCSParameters p;
   if (!details_json.empty()) {
     parseMCSParametersJSON(details_json.c_str(), &p);
   }
   return RDKit::findMCS(molList.mols(), &p);
 }
-} // namespace
+}  // namespace
 
-std::string get_mcs_as_json(const JSMolList &molList, const std::string &details_json) {
+std::string get_mcs_as_json(const JSMolList &molList,
+                            const std::string &details_json) {
   auto mcsResult = getMcsResult(molList, details_json);
   rj::Document doc;
   doc.SetObject();
@@ -915,13 +947,13 @@ std::string get_mcs_as_json(const JSMolList &molList, const std::string &details
 }
 
 std::string get_mcs_as_smarts(const JSMolList &molList,
-               const std::string &details_json) {
+                              const std::string &details_json) {
   auto res = getMcsResult(molList, details_json);
   return res.SmartsString;
 }
 
 JSMol *get_mcs_as_mol(const JSMolList &molList,
-               const std::string &details_json) {
+                      const std::string &details_json) {
   auto res = getMcsResult(molList, details_json);
   return new JSMol(new RWMol(*res.QueryMol));
 }

Code/MinimalLib/minilib.h

@@ -204,7 +204,9 @@ class JSReaction {
       [deprecated("please check the get_rxn return value for non-nullness "
                   "instead")]] bool
   is_valid() const;
-
+
+  std::vector<JSMolList> run_reactants(const JSMolList &reactants, unsigned int maxProducts) const;
+  static constexpr int maxProducts = 1000;
   std::string get_svg(int width, int height) const;
   std::string get_svg() const {
     return get_svg(d_defaultWidth, d_defaultHeight);

Code/MinimalLib/tests/tests.js

@@ -1099,6 +1099,19 @@ function test_flexicanvas() {
     assert(svg.search("height='19px'")>0);
 }
 
+function test_run_reaction() {
+    var rxn1 = RDKitModule.get_rxn('[#6:1][O:2]>>[#6:1]=[O:2]');
+    var molList = molListFromSmiArray(['CC(C)O',]);
+    try {
+        var reactants = rxn1.run_reactants(molList, 10000);
+        for (let i = 0; i < reactants.size(); i++) {
+            const element = reactants.get(i);
+            assert(element.next().get_smiles() === "CC(C)=O");
+        }
+    } catch (e) {
+        console.log(e);
+    }
+}
 function test_rxn_drawing() {
     {
         var rxn = RDKitModule.get_rxn("[CH3:1][OH:2]>>[CH2:1]=[OH0:2]");
@@ -2849,6 +2862,7 @@ initRDKitModule().then(function(instance) {
     test_flexicanvas();
     if (RDKitModule.get_rxn)  {
         test_rxn_drawing();
+        test_run_reaction();
     }
     test_legacy_stereochem();
     test_allow_non_tetrahedral_chirality();
@@ -2881,4 +2895,4 @@ initRDKitModule().then(function(instance) {
     waitAllTestsFinished().then(() =>
         console.log("Tests finished successfully")
     );
-});
+});