Update MinimalLib for Function Exposure: runReactants (#7210)

rdkit · May 9, 2024 · c2369f9 · c2369f9
1 parent 6bc3aa4
commit c2369f9
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Showing 4 changed files with 74 additions and 2 deletions.
diff --git a/Code/MinimalLib/jswrapper.cpp b/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 *>("JSMolListList");
 
   class_<JSMol>("Mol")
       .function("is_valid", &JSMol::is_valid)
@@ -582,6 +584,9 @@ 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",

diff --git a/Code/MinimalLib/minilib.cpp b/Code/MinimalLib/minilib.cpp
@@ -669,8 +669,28 @@ 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; }
+
+std::vector<JSMolList *> JSReaction::run_reactants(
+    const JSMolList &reactants, unsigned int maxProducts) const {
+  d_rxn->initReactantMatchers();
+  RDKit::MOL_SPTR_VECT reactant_vec;
+
+  for (const auto &reactant : reactants.mols()) {
+    if (!reactant) {
+      throw ValueErrorException("Reactant must not be null");
+    }
+    reactant_vec.push_back(reactant);
+  }
+
+  std::vector<RDKit::MOL_SPTR_VECT> prods;
+  prods = d_rxn->runReactants(reactant_vec, maxProducts);
+  std::vector<JSMolList *> newResults;
+  for (auto &mol_array : prods) {
+    newResults.push_back(new JSMolList(mol_array));
+  }
+  return newResults;
+}
 #endif
 
 JSMol *JSMolList::next() {

diff --git a/Code/MinimalLib/minilib.h b/Code/MinimalLib/minilib.h
@@ -210,6 +210,9 @@ class JSReaction {
                   "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);

diff --git a/Code/MinimalLib/tests/tests.js b/Code/MinimalLib/tests/tests.js
@@ -1102,6 +1102,49 @@ function test_flexicanvas() {
     assert(svg.search("height='19px'")>0);
 }
 
+function test_run_reaction() {
+    let rxn1;
+    let molList;
+    try {
+        rxn1 = RDKitModule.get_rxn('[#6:1][O:2]>>[#6:1]=[O:2]');
+        molList = molListFromSmiArray(['CC(C)O',]);
+        let products;
+        try {
+            products = rxn1.run_reactants(molList, 10000);
+            for (let i = 0; i < products.size(); i++) {
+                let element;
+                try {
+                    element = products.get(i);
+                    let mol;
+                    try {
+                        mol = element.next();
+                        assert(mol && mol.get_smiles() === "CC(C)=O");
+                    } finally {
+                        if (mol) {
+                            mol.delete();
+                        }
+                    }
+                } finally {
+                    if (element) {
+                        element.delete();
+                    }
+                }
+            }
+        } finally {
+            if (products) {
+                products.delete();
+            }
+        }
+    } finally {
+        if (rxn1) {
+            rxn1.delete();
+        }
+        if (molList) {
+            molList.delete();
+        }
+    }
+}
+
 function test_rxn_drawing() {
     {
         var rxn = RDKitModule.get_rxn("[CH3:1][OH:2]>>[CH2:1]=[OH0:2]");
@@ -2947,6 +2990,7 @@ initRDKitModule().then(function(instance) {
     test_flexicanvas();
     if (RDKitModule.get_rxn)  {
         test_rxn_drawing();
+        test_run_reaction();
     }
     test_legacy_stereochem();
     test_allow_non_tetrahedral_chirality();
@@ -2980,4 +3024,4 @@ initRDKitModule().then(function(instance) {
     waitAllTestsFinished().then(() =>
         console.log("Tests finished successfully")
     );
-});
+});