openchemlib 9.17.0 → 9.18.0

package/dist/openchemlib.debug.js

@@ -1478,9 +1478,30 @@ function extendToMolfile(Molecule2) {
   };
 }
 
+// lib/extend/extendToRxn.js
+function extendToRxn(Reaction2) {
+  const _toRxn = Reaction2.prototype.toRxn;
+  const _toRxnV3 = Reaction2.prototype.toRxnV3;
+  Reaction2.prototype.toRxn = function toRxn(options = {}) {
+    return internalToRxn(this, _toRxn, options);
+  };
+  Reaction2.prototype.toRxnV3 = function toRxnV3(options = {}) {
+    return internalToRxn(this, _toRxnV3, options);
+  };
+}
+function internalToRxn(reaction, rxnFct, options) {
+  const { programName = "", keepIdCode = false } = options;
+  const rxn = rxnFct.call(reaction, programName);
+  if (keepIdCode) {
+    return rxn;
+  } else {
+    return rxn.replace(/^OCL_RXN_V1.0:.*$/m, "");
+  }
+}
+
 // lib/extend/index.js
 function extendOCL(OCL) {
-  const { ConformerGenerator: ConformerGenerator2, ForceFieldMMFF94: ForceFieldMMFF942, Molecule: Molecule2 } = OCL;
+  const { ConformerGenerator: ConformerGenerator2, ForceFieldMMFF94: ForceFieldMMFF942, Molecule: Molecule2, Reaction: Reaction2 } = OCL;
   ConformerGenerator2.prototype.molecules = function* molecules() {
     let nextConformer;
     while ((nextConformer = this.getNextConformerAsMolecule()) !== null) {
@@ -1505,6 +1526,7 @@ function extendOCL(OCL) {
   };
   extendFromMolfile(Molecule2);
   extendToMolfile(Molecule2);
+  extendToRxn(Reaction2, Molecule2);
   appendGetNextCustomAtomLabel(Molecule2);
   function parseMoleculeFromText(text) {
     if (!text) {
@@ -3948,7 +3970,7 @@ function getExports($wnd) {
     jl.RuntimeException_1.call(this, message);
     this.$init_275();
   };
-  defineClass(82, 23, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.IndexOutOfBoundsException, jl.IndexOutOfBoundsException_0);
+  defineClass(83, 23, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.IndexOutOfBoundsException, jl.IndexOutOfBoundsException_0);
   _.$init_275 = function $init_275() {
   };
   jl.$clinit_Integer = function $clinit_Integer() {
@@ -4991,7 +5013,7 @@ function getExports($wnd) {
     jl.IndexOutOfBoundsException_0.call(this, message);
     this.$init_303();
   };
-  defineClass(255, 82, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.StringIndexOutOfBoundsException);
+  defineClass(255, 83, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.StringIndexOutOfBoundsException);
   _.$init_303 = function $init_303() {
   };
   jl.$clinit_Throwable$NativeError = function $clinit_Throwable$NativeError() {
@@ -5690,7 +5712,7 @@ function getExports($wnd) {
   cggl.Ljava_lang_Number_2_classLit = createForClass("java.lang", "Number", 19, cggl.Ljava_lang_Object_2_classLit);
   cggl.Ljava_lang_Double_2_classLit = createForClass("java.lang", "Double", 364, cggl.Ljava_lang_Number_2_classLit);
   cggl.Ljava_lang_IllegalStateException_2_classLit = createForClass("java.lang", "IllegalStateException", 140, cggl.Ljava_lang_RuntimeException_2_classLit);
-  cggl.Ljava_lang_IndexOutOfBoundsException_2_classLit = createForClass("java.lang", "IndexOutOfBoundsException", 82, cggl.Ljava_lang_RuntimeException_2_classLit);
+  cggl.Ljava_lang_IndexOutOfBoundsException_2_classLit = createForClass("java.lang", "IndexOutOfBoundsException", 83, cggl.Ljava_lang_RuntimeException_2_classLit);
   cggl.Ljava_lang_Integer_2_classLit = createForClass("java.lang", "Integer", 35, cggl.Ljava_lang_Number_2_classLit);
   cggl.Ljava_lang_NullPointerException_2_classLit = createForClass("java.lang", "NullPointerException", 75, cggl.Ljava_lang_JsException_2_classLit);
   cggl.Ljava_lang_String_2_classLit = createForClass("java.lang", "String", 2, cggl.Ljava_lang_Object_2_classLit);
@@ -8141,14 +8163,14 @@ function getExports($wnd) {
     Object_0.call(this);
     this.$init_3();
   };
-  defineClass(81, 1, { 1: 1 }, carc2.AbstractDepictor$DepictorLine);
+  defineClass(82, 1, { 1: 1 }, carc2.AbstractDepictor$DepictorLine);
   _.$init_3 = function $init_3() {
   };
   _.x1 = 0;
   _.x2 = 0;
   _.y1 = 0;
   _.y2 = 0;
-  cggl.Lcom_actelion_research_chem_AbstractDepictor$DepictorLine_2_classLit = createForClass("com.actelion.research.chem", "AbstractDepictor/DepictorLine", 81, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_AbstractDepictor$DepictorLine_2_classLit = createForClass("com.actelion.research.chem", "AbstractDepictor/DepictorLine", 82, cggl.Ljava_lang_Object_2_classLit);
   carc2.$clinit_AbstractDrawingObject = function $clinit_AbstractDrawingObject() {
     carc2.$clinit_AbstractDrawingObject = emptyMethod;
     jl.$clinit_Object();
@@ -14194,7 +14216,7 @@ function getExports($wnd) {
   };
   ju.copyOf_12 = function copyOf_12(coll) {
     ju.$clinit_List();
-    return castTo(coll.stream().collect_0(jus.toUnmodifiableList()), 59);
+    return castTo(coll.stream().collect_0(jus.toUnmodifiableList()), 60);
   };
   ju.of_0 = function of_0() {
     return ju.unmodifiableList(ju.emptyList());
@@ -14249,7 +14271,7 @@ function getExports($wnd) {
     ju.AbstractCollection.call(this);
     this.$init_22();
   };
-  defineClass(138, 137, { 1: 1, 29: 1, 59: 1 });
+  defineClass(138, 137, { 1: 1, 29: 1, 60: 1 });
   _.$init_22 = function $init_22() {
   };
   _.replaceAll = function replaceAll(operator) {
@@ -14287,10 +14309,10 @@ function getExports($wnd) {
     if (maskUndefined(o) === maskUndefined(this)) {
       return true;
     }
-    if (!instanceOf(o, 59)) {
+    if (!instanceOf(o, 60)) {
       return false;
     }
-    other = castTo(o, 59);
+    other = castTo(o, 60);
     if (this.size() != other.size()) {
       return false;
     }
@@ -14385,7 +14407,7 @@ function getExports($wnd) {
     this.$init_23();
     ji2.checkArgument_0(initialCapacity >= 0, "Initial capacity must not be negative");
   };
-  defineClass(16, 138, { 4: 1, 1: 1, 16: 1, 29: 1, 59: 1, 127: 1 }, ju.ArrayList, ju.ArrayList_0);
+  defineClass(16, 138, { 4: 1, 1: 1, 16: 1, 29: 1, 60: 1, 127: 1 }, ju.ArrayList, ju.ArrayList_0);
   _.$init_23 = function $init_23() {
     this.array = castToArray(initUnidimensionalArray(cggl.Ljava_lang_Object_2_classLit, { 4: 1, 1: 1, 7: 1 }, 1, 0, 5, 1));
   };
@@ -14570,7 +14592,7 @@ function getExports($wnd) {
       index2 = jl.indexOf_II_I__devirtual$(objectString, 10, index1);
     }
   };
-  defineClass(119, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 59: 1, 127: 1 }, carc2.DrawingObjectList, carc2.DrawingObjectList_0, carc2.DrawingObjectList_1);
+  defineClass(119, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 60: 1, 127: 1 }, carc2.DrawingObjectList, carc2.DrawingObjectList_0, carc2.DrawingObjectList_1);
   _.$init_24 = function $init_24() {
   };
   _.toString_0 = function toString_8() {
@@ -15341,7 +15363,7 @@ function getExports($wnd) {
     carc2.$clinit_Molecule();
     carc2.sDefaultAVBL = defaultAVBL;
   };
-  defineClass(60, 1, { 60: 1, 4: 1, 1: 1 }, carc2.Molecule);
+  defineClass(61, 1, { 61: 1, 4: 1, 1: 1 }, carc2.Molecule);
   _.$init_29 = function $init_29() {
   };
   _.adaptBondTypeToQueryFeatures = function adaptBondTypeToQueryFeatures(bond) {
@@ -17592,7 +17614,7 @@ function getExports($wnd) {
   carc2.cPseudoAtomsRGroups = 2;
   carc2.sDefaultAVBL = 24;
   carc2.serialVersionUID_1 = 539103536;
-  cggl.Lcom_actelion_research_chem_Molecule_2_classLit = createForClass("com.actelion.research.chem", "Molecule", 60, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_Molecule_2_classLit = createForClass("com.actelion.research.chem", "Molecule", 61, cggl.Ljava_lang_Object_2_classLit);
   carc2.$clinit_ExtendedMolecule = function $clinit_ExtendedMolecule() {
     carc2.$clinit_ExtendedMolecule = emptyMethod;
     carc2.$clinit_Molecule();
@@ -17615,7 +17637,7 @@ function getExports($wnd) {
     if (isNotNull(mol))
       mol.copyMolecule_0(this);
   };
-  defineClass(150, 60, { 60: 1, 4: 1, 1: 1 });
+  defineClass(150, 61, { 61: 1, 4: 1, 1: 1 });
   _.$init_30 = function $init_30() {
   };
   _.addFragment_0 = function addFragment(sourceMol, rootAtom, atomMap) {
@@ -20095,7 +20117,7 @@ function getExports($wnd) {
   };
   _.validateBondType = function validateBondType_0(bond, type_0) {
     var ok;
-    ok = getClassPrototype(60).validateBondType.call(this, bond, type_0);
+    ok = getClassPrototype(61).validateBondType.call(this, bond, type_0);
     if (ok && type_0 == 386) {
       this.ensureHelperArrays_0(7);
       ok = ok & !this.isSmallRingBond_0(bond);
@@ -28379,14 +28401,14 @@ function getExports($wnd) {
     if (this.mError)
       return 3;
     for (neighbour$iterator = this.mNeighbourList.iterator(); neighbour$iterator.hasNext_0(); ) {
-      neighbour = castTo(neighbour$iterator.next_3(), 79);
+      neighbour = castTo(neighbour$iterator.next_3(), 80);
       if (neighbour.mAtom != 2147483646 && neighbour.mAtom != 2147483647)
         neighbour.mAtom = handleHydrogenAtomMap[neighbour.mAtom];
     }
     isInverse = false;
     switch (this.mNeighbourList.size()) {
       case 2:
-        if (castTo(this.mNeighbourList.getAtIndex(0), 79).mAtom >= 2147483646 || castTo(this.mNeighbourList.getAtIndex(1), 79).mAtom >= 2147483646)
+        if (castTo(this.mNeighbourList.getAtIndex(0), 80).mAtom >= 2147483646 || castTo(this.mNeighbourList.getAtIndex(1), 80).mAtom >= 2147483646)
           return 3;
         isInverse = this.isInverseOrderAllene(handleHydrogenAtomMap);
         break;
@@ -28403,7 +28425,7 @@ function getExports($wnd) {
   _.checkAlleneInversion = function checkAlleneInversion(smiles2MolMap, index_0, inversion) {
     var a1, a2, b, b1, b2, bond, c, centerAtom, connAtom, connAtoms, connBonds, hasConnections, hasImplicitH, i, isFirst, mMol, n, nConnected, otherAtom, p, p1, p2, positions, positions1, positions2, smilesAtom;
     mMol = this.this$01.mMol;
-    a1 = castTo(this.mNeighbourList.getAtIndex(index_0), 79);
+    a1 = castTo(this.mNeighbourList.getAtIndex(index_0), 80);
     smilesAtom = a1.mAtom;
     centerAtom = smiles2MolMap[this.mCentralAtom];
     hasImplicitH = mMol.getImplicitHydrogens_1(smilesAtom) > 0 && mMol.getConnAtoms_0(smilesAtom) == mMol.getAllConnAtoms_0(smilesAtom);
@@ -28511,9 +28533,9 @@ function getExports($wnd) {
     inversion = false;
     for (i = 1; i < this.mNeighbourList.size(); i++) {
       for (j = 0; j < i; j++) {
-        if (castTo(this.mNeighbourList.getAtIndex(j), 79).mAtom > castTo(this.mNeighbourList.getAtIndex(i), 79).mAtom)
+        if (castTo(this.mNeighbourList.getAtIndex(j), 80).mAtom > castTo(this.mNeighbourList.getAtIndex(i), 80).mAtom)
           inversion = !inversion;
-        if (castTo(this.mNeighbourList.getAtIndex(j), 79).mPosition > castTo(this.mNeighbourList.getAtIndex(i), 79).mPosition)
+        if (castTo(this.mNeighbourList.getAtIndex(j), 80).mPosition > castTo(this.mNeighbourList.getAtIndex(i), 80).mPosition)
           inversion = !inversion;
       }
     }
@@ -28538,7 +28560,7 @@ function getExports($wnd) {
     this.mAtom = atom;
     this.mPosition = position;
   };
-  defineClass(79, 1, { 79: 1, 1: 1 }, carc2.SmilesParser$THParity$ParityNeighbour);
+  defineClass(80, 1, { 80: 1, 1: 1 }, carc2.SmilesParser$THParity$ParityNeighbour);
   _.$init_54 = function $init_54() {
   };
   _.toString_0 = function toString_13() {
@@ -28546,7 +28568,7 @@ function getExports($wnd) {
   };
   _.mAtom = 0;
   _.mPosition = 0;
-  cggl.Lcom_actelion_research_chem_SmilesParser$THParity$ParityNeighbour_2_classLit = createForClass("com.actelion.research.chem", "SmilesParser/THParity/ParityNeighbour", 79, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_SmilesParser$THParity$ParityNeighbour_2_classLit = createForClass("com.actelion.research.chem", "SmilesParser/THParity/ParityNeighbour", 80, cggl.Ljava_lang_Object_2_classLit);
   carc2.$clinit_SortedStringList = function $clinit_SortedStringList() {
     carc2.$clinit_SortedStringList = emptyMethod;
     jl.$clinit_Object();
@@ -28657,15 +28679,15 @@ function getExports($wnd) {
     carc2.ExtendedMolecule_1.call(this, mol);
     this.$init_56();
   };
-  defineClass(17, 150, { 60: 1, 17: 1, 4: 1, 1: 1 }, carc2.StereoMolecule, carc2.StereoMolecule_0, carc2.StereoMolecule_1);
+  defineClass(17, 150, { 61: 1, 17: 1, 4: 1, 1: 1 }, carc2.StereoMolecule, carc2.StereoMolecule_0, carc2.StereoMolecule_1);
   _.$init_56 = function $init_56() {
   };
   _.clear_0 = function clear_5() {
-    getClassPrototype(60).clear_0.call(this);
+    getClassPrototype(61).clear_0.call(this);
     this.mCanonizer = null;
   };
   _.copyMoleculeProperties_0 = function copyMoleculeProperties_0(destMol) {
-    getClassPrototype(60).copyMoleculeProperties_0.call(this, destMol);
+    getClassPrototype(61).copyMoleculeProperties_0.call(this, destMol);
     if (isNotNull(this.mCanonizer))
       destMol.mValidHelperArrays = 0;
   };
@@ -30200,11 +30222,11 @@ function getExports($wnd) {
     this.mName = jsEquals(c.mName, null) || jl.endsWith_Ljava_lang_String__Z__devirtual$(c.mName, " (copy)") ? c.mName : jl.concat_Ljava_lang_String__Ljava_lang_String___devirtual$(c.mName, " (copy)");
     this.mEnergy = NaN;
   };
-  defineClass(61, 1, { 61: 1, 22: 1, 1: 1 }, carcc.Conformer_0);
+  defineClass(62, 1, { 62: 1, 22: 1, 1: 1 }, carcc.Conformer_0);
   _.$init_63 = function $init_63() {
   };
   _.compareTo_1 = function compareTo_14(conformer) {
-    return this.compareTo_7(castTo(conformer, 61));
+    return this.compareTo_7(castTo(conformer, 62));
   };
   _.calculateDescriptor = function calculateDescriptor(rotatableBond) {
     this.mTorsionDescriptor = new carcc.TorsionDescriptorHelper_0(this.getMolecule_0(), rotatableBond).getTorsionDescriptor(this);
@@ -30335,7 +30357,7 @@ function getExports($wnd) {
   };
   _.mEnergy = 0;
   _.mLikelihood_0 = 0;
-  cggl.Lcom_actelion_research_chem_conf_Conformer_2_classLit = createForClass("com.actelion.research.chem.conf", "Conformer", 61, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_conf_Conformer_2_classLit = createForClass("com.actelion.research.chem.conf", "Conformer", 62, cggl.Ljava_lang_Object_2_classLit);
   carcc.$clinit_TorsionDB = function $clinit_TorsionDB() {
     carcc.$clinit_TorsionDB = emptyMethod;
     jl.$clinit_Object();
@@ -32235,7 +32257,7 @@ function getExports($wnd) {
       return compare_25(c1, c2);
     }
   };
-  defineClass(84, 1, { 1: 1 }, carcc3.CoordinateInventor, carcc3.CoordinateInventor_0);
+  defineClass(85, 1, { 1: 1 }, carcc3.CoordinateInventor, carcc3.CoordinateInventor_0);
   _.$init_70 = function $init_70() {
   };
   _.addRingFragment = function addRingFragment(ringAtom, ringBond) {
@@ -32366,7 +32388,7 @@ function getExports($wnd) {
       if (fragmentCharge != 0) {
         chargeList.sort_0(new carcc3.CoordinateInventor$lambda$0$Type());
         for (ic$iterator = chargeList.iterator(); ic$iterator.hasNext_0(); ) {
-          ic = castTo(ic$iterator.next_3(), 58);
+          ic = castTo(ic$iterator.next_3(), 59);
           if (fragmentCharge * ic.charge > 0) {
             charge = $wnd.Math.abs(fragmentCharge) >= $wnd.Math.abs(ic.charge) ? ic.charge : fragmentCharge;
             fragmentCharge -= charge;
@@ -32382,9 +32404,9 @@ function getExports($wnd) {
     posChargeList.sort_0(new carcc3.CoordinateInventor$2(this));
     negChargeList.sort_0(new carcc3.CoordinateInventor$3(this));
     for (pc$iterator0 = posChargeList.iterator(); pc$iterator0.hasNext_0(); ) {
-      pc = castTo(pc$iterator0.next_3(), 58);
+      pc = castTo(pc$iterator0.next_3(), 59);
       for (nc$iterator = negChargeList.iterator(); nc$iterator.hasNext_0(); ) {
-        nc = castTo(nc$iterator.next_3(), 58);
+        nc = castTo(nc$iterator.next_3(), 59);
         if (pc.charge == -nc.charge) {
           this.mUnPairedCharge[pc.fragment_0.getGlobalAtom(pc.atom)] -= pc.charge;
           this.mUnPairedCharge[nc.fragment_0.getGlobalAtom(nc.atom)] -= nc.charge;
@@ -32393,9 +32415,9 @@ function getExports($wnd) {
       }
     }
     for (pc$iterator1 = posChargeList.iterator(); pc$iterator1.hasNext_0(); ) {
-      pc = castTo(pc$iterator1.next_3(), 58);
+      pc = castTo(pc$iterator1.next_3(), 59);
       for (nc$iterator = negChargeList.iterator(); nc$iterator.hasNext_0(); ) {
-        nc = castTo(nc$iterator.next_3(), 58);
+        nc = castTo(nc$iterator.next_3(), 59);
         if (pc.charge > -nc.charge) {
           this.mUnPairedCharge[pc.fragment_0.getGlobalAtom(pc.atom)] += nc.charge;
           this.mUnPairedCharge[nc.fragment_0.getGlobalAtom(nc.atom)] -= nc.charge;
@@ -32404,9 +32426,9 @@ function getExports($wnd) {
       }
     }
     for (pc$iterator = posChargeList.iterator(); pc$iterator.hasNext_0(); ) {
-      pc = castTo(pc$iterator.next_3(), 58);
+      pc = castTo(pc$iterator.next_3(), 59);
       for (nc$iterator = negChargeList.iterator(); nc$iterator.hasNext_0(); ) {
-        nc = castTo(nc$iterator.next_3(), 58);
+        nc = castTo(nc$iterator.next_3(), 59);
         if (pc.charge < -nc.charge) {
           this.mUnPairedCharge[pc.fragment_0.getGlobalAtom(pc.atom)] -= pc.charge;
           this.mUnPairedCharge[nc.fragment_0.getGlobalAtom(nc.atom)] += pc.charge;
@@ -33693,7 +33715,7 @@ function getExports($wnd) {
   carcc3.POSSIBLE_FLIPS = 64;
   carcc3.PREFERRED_FLIPS = 32;
   carcc3.TOTAL_FLIPS = 0;
-  cggl.Lcom_actelion_research_chem_coords_CoordinateInventor_2_classLit = createForClass("com.actelion.research.chem.coords", "CoordinateInventor", 84, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_coords_CoordinateInventor_2_classLit = createForClass("com.actelion.research.chem.coords", "CoordinateInventor", 85, cggl.Ljava_lang_Object_2_classLit);
   carcc3.$clinit_CoordinateInventor$1 = function $clinit_CoordinateInventor$1() {
     carcc3.$clinit_CoordinateInventor$1 = emptyMethod;
     ju.$clinit_ArrayList();
@@ -33704,7 +33726,7 @@ function getExports($wnd) {
     ju.ArrayList.call(this);
     this.$init_71();
   };
-  defineClass(375, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 59: 1, 127: 1 }, carcc3.CoordinateInventor$1);
+  defineClass(375, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 60: 1, 127: 1 }, carcc3.CoordinateInventor$1);
   _.$init_71 = function $init_71() {
   };
   _.add = function add_11(f) {
@@ -33735,7 +33757,7 @@ function getExports($wnd) {
   _.$init_72 = function $init_72() {
   };
   _.compare_0 = function compare_8(o1, o2) {
-    return this.compare_3(castTo(o1, 58), castTo(o2, 58));
+    return this.compare_3(castTo(o1, 59), castTo(o2, 59));
   };
   _.equals_0 = function equals_10(other) {
     return getClassPrototype(1).equals_0.call(this, other);
@@ -33762,7 +33784,7 @@ function getExports($wnd) {
   _.$init_73 = function $init_73() {
   };
   _.compare_0 = function compare_10(o1, o2) {
-    return this.compare_3(castTo(o1, 58), castTo(o2, 58));
+    return this.compare_3(castTo(o1, 59), castTo(o2, 59));
   };
   _.equals_0 = function equals_11(other) {
     return getClassPrototype(1).equals_0.call(this, other);
@@ -33782,7 +33804,7 @@ function getExports($wnd) {
   };
   defineClass(376, 1, { 1: 1, 36: 1 }, carcc3.CoordinateInventor$lambda$0$Type);
   _.compare_0 = function compare_11(arg0, arg1) {
-    return carcc3.lambda$0_0(castTo(arg0, 58), castTo(arg1, 58));
+    return carcc3.lambda$0_0(castTo(arg0, 59), castTo(arg1, 59));
   };
   _.equals_0 = function equals_12(other) {
     return getClassPrototype(1).equals_0.call(this, other);
@@ -33976,12 +33998,12 @@ function getExports($wnd) {
     this.atom = atom;
     this.charge = charge;
   };
-  defineClass(58, 1, { 58: 1, 1: 1 }, carcc3.InventorCharge);
+  defineClass(59, 1, { 59: 1, 1: 1 }, carcc3.InventorCharge);
   _.$init_77 = function $init_77() {
   };
   _.atom = 0;
   _.charge = 0;
-  cggl.Lcom_actelion_research_chem_coords_InventorCharge_2_classLit = createForClass("com.actelion.research.chem.coords", "InventorCharge", 58, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_coords_InventorCharge_2_classLit = createForClass("com.actelion.research.chem.coords", "InventorCharge", 59, cggl.Ljava_lang_Object_2_classLit);
   carcc3.$clinit_InventorDefaultTemplateList = function $clinit_InventorDefaultTemplateList() {
     carcc3.$clinit_InventorDefaultTemplateList = emptyMethod;
     ju.$clinit_ArrayList();
@@ -34002,7 +34024,7 @@ function getExports($wnd) {
       this.add(template);
     }
   };
-  defineClass(458, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 59: 1, 127: 1 }, carcc3.InventorDefaultTemplateList);
+  defineClass(458, 16, { 4: 1, 1: 1, 16: 1, 29: 1, 60: 1, 127: 1 }, carcc3.InventorDefaultTemplateList);
   _.$init_78 = function $init_78() {
   };
   cggl.Lcom_actelion_research_chem_coords_InventorDefaultTemplateList_2_classLit = createForClass("com.actelion.research.chem.coords", "InventorDefaultTemplateList", 458, cggl.Ljava_util_ArrayList_2_classLit);
@@ -35164,7 +35186,7 @@ function getExports($wnd) {
         throw toJs(new carcfm.BadAtomTypeException("Couldn't assign an atom type to atom " + i + " (" + this.getAtomLabel_0(i) + ")"));
     }
   };
-  defineClass(319, 17, { 60: 1, 17: 1, 4: 1, 1: 1 }, carcfm.MMFFMolecule);
+  defineClass(319, 17, { 61: 1, 17: 1, 4: 1, 1: 1 }, carcfm.MMFFMolecule);
   _.$init_91 = function $init_91() {
   };
   _.getAtomType = function getAtomType_0(a) {
@@ -36717,7 +36739,7 @@ function getExports($wnd) {
     this.v2 = jl.doubleValue__D__devirtual$(castTo(this$0.table[index_0][6], 19));
     this.v3 = jl.doubleValue__D__devirtual$(castTo(this$0.table[index_0][7], 19));
   };
-  defineClass(57, 1, { 1: 1 }, carcfmt.Torsion$Kb, carcfmt.Torsion$Kb_0, carcfmt.Torsion$Kb_1);
+  defineClass(58, 1, { 1: 1 }, carcfmt.Torsion$Kb, carcfmt.Torsion$Kb_0, carcfmt.Torsion$Kb_1);
   _.$init_115 = function $init_115() {
   };
   _.toString_0 = function toString_18() {
@@ -36726,7 +36748,7 @@ function getExports($wnd) {
   _.v1 = 0;
   _.v2 = 0;
   _.v3 = 0;
-  cggl.Lcom_actelion_research_chem_forcefield_mmff_table_Torsion$Kb_2_classLit = createForClass("com.actelion.research.chem.forcefield.mmff.table", "Torsion/Kb", 57, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_forcefield_mmff_table_Torsion$Kb_2_classLit = createForClass("com.actelion.research.chem.forcefield.mmff.table", "Torsion/Kb", 58, cggl.Ljava_lang_Object_2_classLit);
   carcfmt.$clinit_VanDerWaals_0 = function $clinit_VanDerWaals_0() {
     carcfmt.$clinit_VanDerWaals_0 = emptyMethod;
     jl.$clinit_Object();
@@ -38321,7 +38343,7 @@ function getExports($wnd) {
     this.$init_121();
     this.mNoOfRecords = -1;
     this.mFieldName = fieldName;
-    this.mReader = instanceOf(reader, 62) ? castTo(reader, 62) : new ji.BufferedReader(reader);
+    this.mReader = instanceOf(reader, 63) ? castTo(reader, 63) : new ji.BufferedReader(reader);
     this.init_4();
   };
   defineClass(324, 325, { 1: 1 }, carci.SDFileParser);
@@ -39410,7 +39432,12 @@ function getExports($wnd) {
       this.mName = rxn.mName;
     this.mIsFragment = rxn.isFragment_0();
   };
-  carcr.Reaction_1 = function Reaction_1(mol, reactantCount) {
+  carcr.Reaction_1 = function Reaction_1(name_0) {
+    carcr.$clinit_Reaction();
+    carcr.Reaction.call(this);
+    this.mName = name_0;
+  };
+  carcr.Reaction_2 = function Reaction_2(mol, reactantCount) {
     carcr.$clinit_Reaction();
     carcr.Reaction.call(this);
     if (jsNotEquals(mol, null)) {
@@ -39419,7 +39446,7 @@ function getExports($wnd) {
     }
     this.mIsFragment = this.determineFragment();
   };
-  defineClass(65, 1, { 4: 1, 1: 1 }, carcr.Reaction, carcr.Reaction_0, carcr.Reaction_1);
+  defineClass(57, 1, { 4: 1, 1: 1 }, carcr.Reaction, carcr.Reaction_0, carcr.Reaction_1, carcr.Reaction_2);
   _.$init_132 = function $init_132() {
   };
   _.addCatalyst_0 = function addCatalyst(catalyst) {
@@ -39505,15 +39532,15 @@ function getExports($wnd) {
     var i, mergedReaction, product, reactant;
     mergedReaction = new carcr.Reaction();
     if (!this.mReactant.isEmpty()) {
-      reactant = new carc2.StereoMolecule_1(castTo(this.mReactant.getAtIndex(0), 60));
+      reactant = new carc2.StereoMolecule_1(castTo(this.mReactant.getAtIndex(0), 61));
       for (i = 1; i < this.mReactant.size(); i++)
-        reactant.addMolecule_0(castTo(this.mReactant.getAtIndex(i), 60));
+        reactant.addMolecule_0(castTo(this.mReactant.getAtIndex(i), 61));
       mergedReaction.addReactant_0(reactant);
     }
     if (!this.mProduct.isEmpty()) {
-      product = new carc2.StereoMolecule_1(castTo(this.mProduct.getAtIndex(0), 60));
+      product = new carc2.StereoMolecule_1(castTo(this.mProduct.getAtIndex(0), 61));
       for (i = 1; i < this.mProduct.size(); i++)
-        product.addMolecule_0(castTo(this.mProduct.getAtIndex(i), 60));
+        product.addMolecule_0(castTo(this.mProduct.getAtIndex(i), 61));
       mergedReaction.addProduct_0(product);
     }
     return mergedReaction;
@@ -39792,7 +39819,7 @@ function getExports($wnd) {
   _.mIsFragment = false;
   _.mMaxMapNo = 0;
   carcr.serialVersionUID_6 = 537316094;
-  cggl.Lcom_actelion_research_chem_reaction_Reaction_2_classLit = createForClass("com.actelion.research.chem.reaction", "Reaction", 65, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_reaction_Reaction_2_classLit = createForClass("com.actelion.research.chem.reaction", "Reaction", 57, cggl.Ljava_lang_Object_2_classLit);
   carcr.$clinit_ReactionArrow = function $clinit_ReactionArrow() {
     carcr.$clinit_ReactionArrow = emptyMethod;
     carc2.$clinit_AbstractDrawingObject();
@@ -41715,7 +41742,7 @@ function getExports($wnd) {
     for (atom0 = 0; atom0 < reactant.getAtoms_0(); atom0++) {
       if (reactantMapNo[atom0] == 0) {
         atomClass = reactant.getAtomicNo_0(atom0) + (reactant.getAtomMass_0(atom0) << 16);
-        uca = castTo(atomClassMap.get(jl.valueOf_12(atomClass)), 83);
+        uca = castTo(atomClassMap.get(jl.valueOf_12(atomClass)), 84);
         if (isNull(uca)) {
           uca = new carcrm.ReactionCenterMapper$UnmappedCenterAtoms(this);
           atomClassMap.put(jl.valueOf_12(atomClass), uca);
@@ -41726,7 +41753,7 @@ function getExports($wnd) {
     for (atom = 0; atom < product.getAtoms_0(); atom++) {
       if (productMapNo[atom] == 0) {
         atomClass = product.getAtomicNo_0(atom) + (product.getAtomMass_0(atom) << 16);
-        uca = castTo(atomClassMap.get(jl.valueOf_12(atomClass)), 83);
+        uca = castTo(atomClassMap.get(jl.valueOf_12(atomClass)), 84);
         if (isNull(uca)) {
           uca = new carcrm.ReactionCenterMapper$UnmappedCenterAtoms(this);
           atomClassMap.put(jl.valueOf_12(atomClass), uca);
@@ -41736,7 +41763,7 @@ function getExports($wnd) {
     }
     this.mAtomClasses = new ju.ArrayList();
     for (uca$iterator = atomClassMap.values().iterator(); uca$iterator.hasNext_0(); ) {
-      uca = castTo(uca$iterator.next_3(), 83);
+      uca = castTo(uca$iterator.next_3(), 84);
       if (!uca.mapObviousAtoms())
         this.mAtomClasses.add(uca);
     }
@@ -41752,7 +41779,7 @@ function getExports($wnd) {
       return scorer.scoreMapping(reactantToProductAtom);
     totalPermutationCount = 1;
     for (uca$iterator = this.mAtomClasses.iterator(); uca$iterator.hasNext_0(); ) {
-      uca = castTo(uca$iterator.next_3(), 83);
+      uca = castTo(uca$iterator.next_3(), 84);
       totalPermutationCount *= uca.getPermutationCount();
     }
     if (totalPermutationCount > 4e6) {
@@ -41763,7 +41790,7 @@ function getExports($wnd) {
     cumulatedAtomCount = initUnidimensionalArray(cggl.I_classLit, { 6: 1, 4: 1, 1: 1 }, 5, this.mAtomClasses.size(), 15, 1);
     permutationCount = initUnidimensionalArray(cggl.I_classLit, { 6: 1, 4: 1, 1: 1 }, 5, this.mAtomClasses.size(), 15, 1);
     for (i0 = 0; i0 < this.mAtomClasses.size(); i0++) {
-      uca = castTo(this.mAtomClasses.getAtIndex(i0), 83);
+      uca = castTo(this.mAtomClasses.getAtIndex(i0), 84);
       permutationCount[i0] = uca.initializePermutations();
       cumulatedAtomCount[i0] = atomCount;
       atomCount += uca.getMappableAtomCount();
@@ -41777,7 +41804,7 @@ function getExports($wnd) {
       veto = false;
       if (jsNotEquals(this.mVetoMatrix, null)) {
         for (i1 = 0; i1 < this.mAtomClasses.size(); i1++) {
-          if (castTo(this.mAtomClasses.getAtIndex(i1), 83).isVetoPermutation(permutationIndex[i1], this.mVetoMatrix)) {
+          if (castTo(this.mAtomClasses.getAtIndex(i1), 84).isVetoPermutation(permutationIndex[i1], this.mVetoMatrix)) {
             veto = true;
             break;
           }
@@ -41785,7 +41812,7 @@ function getExports($wnd) {
       }
       if (!veto) {
         for (i1 = 0; i1 < this.mAtomClasses.size(); i1++)
-          castTo(this.mAtomClasses.getAtIndex(i1), 83).completeReactantToProductAtomMap(permutationIndex[i1], reactantToProductAtom);
+          castTo(this.mAtomClasses.getAtIndex(i1), 84).completeReactantToProductAtomMap(permutationIndex[i1], reactantToProductAtom);
         score = scorer.scoreMapping(reactantToProductAtom);
         if (bestScore < score) {
           bestScore = score;
@@ -41793,7 +41820,7 @@ function getExports($wnd) {
           bestProductAtom = initUnidimensionalArray(cggl.I_classLit, { 6: 1, 4: 1, 1: 1 }, 5, atomCount, 15, 1);
           atomOffset = 0;
           for (i2 = 0; i2 < this.mAtomClasses.size(); i2++) {
-            uca = castTo(this.mAtomClasses.getAtIndex(i2), 83);
+            uca = castTo(this.mAtomClasses.getAtIndex(i2), 84);
             uca.getReactantAtoms(permutationIndex[i2], bestReactantAtom, atomOffset);
             uca.getProductAtoms(permutationIndex[i2], bestProductAtom, atomOffset);
             atomOffset += uca.mMappableAtomCount;
@@ -41837,7 +41864,7 @@ function getExports($wnd) {
     Object_0.call(this);
     this.$init_143();
   };
-  defineClass(83, 1, { 83: 1, 1: 1 }, carcrm.ReactionCenterMapper$UnmappedCenterAtoms);
+  defineClass(84, 1, { 84: 1, 1: 1 }, carcrm.ReactionCenterMapper$UnmappedCenterAtoms);
   _.$init_143 = function $init_143() {
     this.mReactantAtom = initUnidimensionalArray(cggl.I_classLit, { 6: 1, 4: 1, 1: 1 }, 5, 0, 15, 1);
     this.mProductAtom = initUnidimensionalArray(cggl.I_classLit, { 6: 1, 4: 1, 1: 1 }, 5, 0, 15, 1);
@@ -41988,7 +42015,7 @@ function getExports($wnd) {
     }
   };
   _.mMappableAtomCount = 0;
-  cggl.Lcom_actelion_research_chem_reaction_mapping_ReactionCenterMapper$UnmappedCenterAtoms_2_classLit = createForClass("com.actelion.research.chem.reaction.mapping", "ReactionCenterMapper/UnmappedCenterAtoms", 83, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_chem_reaction_mapping_ReactionCenterMapper$UnmappedCenterAtoms_2_classLit = createForClass("com.actelion.research.chem.reaction.mapping", "ReactionCenterMapper/UnmappedCenterAtoms", 84, cggl.Ljava_lang_Object_2_classLit);
   carcrm.$clinit_RootAtomPair = function $clinit_RootAtomPair() {
     carcrm.$clinit_RootAtomPair = emptyMethod;
     jl.$clinit_Object();
@@ -43176,7 +43203,7 @@ function getExports($wnd) {
   _.$init_150 = function $init_150() {
   };
   _.eventHappened_0 = function eventHappened_0(e) {
-    this.eventHappened(castTo(e, 80));
+    this.eventHappened(castTo(e, 81));
   };
   _.lambda$0 = function lambda$0_1(cb_1) {
     carge.$clinit_AtomQueryFeatureDialogBuilder();
@@ -43928,7 +43955,7 @@ function getExports($wnd) {
   _.$init_151 = function $init_151() {
   };
   _.eventHappened_0 = function eventHappened_2(e) {
-    this.eventHappened(castTo(e, 80));
+    this.eventHappened(castTo(e, 81));
   };
   _.lambda$0_0 = function lambda$0_2(cb_1) {
     carge.$clinit_BondQueryFeatureDialogBuilder();
@@ -44229,7 +44256,7 @@ function getExports($wnd) {
   _.$init_152 = function $init_152() {
   };
   _.eventHappened_0 = function eventHappened_4(e) {
-    this.eventHappened(castTo(e, 80));
+    this.eventHappened(castTo(e, 81));
   };
   _.lambda$0_1 = function lambda$0_3(cb_1) {
     carge.$clinit_CustomAtomDialogBuilder();
@@ -45074,8 +45101,8 @@ function getExports($wnd) {
     }
   };
   _.eventHappened_0 = function eventHappened_6(e) {
-    if (instanceOf(e, 80))
-      this.eventHappened_1(castTo(e, 80));
+    if (instanceOf(e, 81))
+      this.eventHappened_1(castTo(e, 81));
     else if (instanceOf(e, 134))
       this.eventHappened_2(castTo(e, 134));
     else if (instanceOf(e, 121))
@@ -46360,7 +46387,7 @@ function getExports($wnd) {
     if (this.mUpdateMode != 0) {
       if ((this.mMode & 1) != 0 && this.mUpdateMode != 5)
         this.analyzeFragmentMembership();
-      this.mDepictor = (this.mMode & 4) != 0 ? new carc2.ExtendedDepictor_0(new carcr.Reaction_1(this.mFragment, this.mReactantCount), this.mDrawingObjectList, false) : (this.mMode & 2) != 0 ? new carc2.ExtendedDepictor_1(this.mFragment, this.mReactantCount, this.mDrawingObjectList) : (this.mMode & 1) != 0 ? new carc2.ExtendedDepictor_2(this.mFragment, this.mDrawingObjectList) : new carc2.ExtendedDepictor(this.mMol, this.mDrawingObjectList);
+      this.mDepictor = (this.mMode & 4) != 0 ? new carc2.ExtendedDepictor_0(new carcr.Reaction_2(this.mFragment, this.mReactantCount), this.mDrawingObjectList, false) : (this.mMode & 2) != 0 ? new carc2.ExtendedDepictor_1(this.mFragment, this.mReactantCount, this.mDrawingObjectList) : (this.mMode & 1) != 0 ? new carc2.ExtendedDepictor_2(this.mFragment, this.mDrawingObjectList) : new carc2.ExtendedDepictor(this.mMol, this.mDrawingObjectList);
       this.mDepictor.setForegroundColor(foreground, background);
       this.mDepictor.setDefaultAVBL(this.mMaxAVBL);
       this.mDepictor.setFragmentNoColor((this.mMode & 1) == 0 ? 0 : carg.isDarkLookAndFeel() ? caru.brighter(background, 0.8500000238418579) : caru.darker(background, 0.8500000238418579));
@@ -47566,7 +47593,7 @@ function getExports($wnd) {
   _.$init_158 = function $init_158() {
   };
   _.eventHappened_0 = function eventHappened_13(e) {
-    this.eventHappened(castTo(e, 80));
+    this.eventHappened(castTo(e, 81));
   };
   _.lambda$0_4 = function lambda$0_6(cb_1) {
     carge.$clinit_TextDrawingObjectDialogBuilder();
@@ -47655,7 +47682,7 @@ function getExports($wnd) {
     this.$init_159();
     this.mValue = value_0;
   };
-  defineClass(80, 185, { 80: 1, 1: 1 }, cargg.GenericActionEvent);
+  defineClass(81, 185, { 81: 1, 1: 1 }, cargg.GenericActionEvent);
   _.$init_159 = function $init_159() {
   };
   _.getMessage = function getMessage_0() {
@@ -47669,7 +47696,7 @@ function getExports($wnd) {
   cargg.WHAT_ITEM_SELECTED = 2;
   cargg.WHAT_OK = 0;
   cargg.WHAT_STATE_TOGGLED = 3;
-  cggl.Lcom_actelion_research_gui_generic_GenericActionEvent_2_classLit = createForClass("com.actelion.research.gui.generic", "GenericActionEvent", 80, cggl.Lcom_actelion_research_gui_generic_GenericEvent_2_classLit);
+  cggl.Lcom_actelion_research_gui_generic_GenericActionEvent_2_classLit = createForClass("com.actelion.research.gui.generic", "GenericActionEvent", 81, cggl.Lcom_actelion_research_gui_generic_GenericEvent_2_classLit);
   cargg.$clinit_GenericCanvas = function $clinit_GenericCanvas() {
     cargg.$clinit_GenericCanvas = emptyMethod;
   };
@@ -49942,10 +49969,18 @@ function getExports($wnd) {
     jl.$clinit_Object();
   };
   cargja.JSReaction = function JSReaction(reaction) {
+    cargja.$clinit_JSReaction();
+    cargja.JSReaction_0.call(this, null, reaction);
+  };
+  cargja.JSReaction_0 = function JSReaction_0(name_0, reaction) {
     cargja.$clinit_JSReaction();
     Object_0.call(this);
     this.$init_176();
-    this.oclReaction = reaction;
+    if (isNotNull(reaction)) {
+      this.oclReaction = reaction;
+    } else {
+      this.oclReaction = new carcr.Reaction_1(name_0);
+    }
   };
   cargja.create = function create() {
     cargja.$clinit_JSReaction();
@@ -49958,7 +49993,7 @@ function getExports($wnd) {
     for (i = 0; i < mol.length; i++) {
       setCheck(oclMol, i, mol[i].getStereoMolecule());
     }
-    return new cargja.JSReaction(new carcr.Reaction_1(oclMol, reactantCount));
+    return new cargja.JSReaction(new carcr.Reaction_2(oclMol, reactantCount));
   };
   cargja.fromRxn = function fromRxn(rxn) {
     cargja.$clinit_JSReaction();
@@ -49972,7 +50007,7 @@ function getExports($wnd) {
     reaction = new carc2.SmilesParser().parseReaction_1(jl.getBytes___B__devirtual$(smiles));
     return new cargja.JSReaction(reaction);
   };
-  defineClass(86, 1, { 1: 1 }, cargja.JSReaction);
+  defineClass(79, 1, { 1: 1 }, cargja.JSReaction, cargja.JSReaction_0);
   _.$init_176 = function $init_176() {
   };
   _.addCatalyst = function addCatalyst_1(catalyst) {
@@ -50078,7 +50113,7 @@ function getExports($wnd) {
   _.validateMapping = function validateMapping_0() {
     this.oclReaction.validateMapping_0();
   };
-  cggl.Lcom_actelion_research_gwt_js_api_JSReaction_2_classLit = createForClass("com.actelion.research.gwt.js.api", "JSReaction", 86, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Lcom_actelion_research_gwt_js_api_JSReaction_2_classLit = createForClass("com.actelion.research.gwt.js.api", "JSReaction", 79, cggl.Ljava_lang_Object_2_classLit);
   cargja.$clinit_JSReactionEncoder = function $clinit_JSReactionEncoder() {
     cargja.$clinit_JSReactionEncoder = emptyMethod;
     jl.$clinit_Object();
@@ -51049,7 +51084,7 @@ function getExports($wnd) {
   _.$init_193 = function $init_193() {
   };
   _.fireEvent = function fireEvent_1(event_0) {
-    this.fireEvent_0(castTo(event_0, 80));
+    this.fireEvent_0(castTo(event_0, 81));
   };
   _.addEventConsumer = function addEventConsumer(consumer) {
     this.mConsumerList.add(consumer);
@@ -54808,7 +54843,7 @@ function getExports($wnd) {
     hsbvals[2] = brightness;
     return hsbvals;
   };
-  defineClass(63, 1, { 1: 1 }, ja.Color, ja.Color_0, ja.Color_1);
+  defineClass(64, 1, { 1: 1 }, ja.Color, ja.Color_0, ja.Color_1);
   _.$init_249 = function $init_249() {
     this.realRGBValues = null;
     this.alphaValue = 0;
@@ -54848,7 +54883,7 @@ function getExports($wnd) {
   };
   _.alphaValue = 0;
   _.rgbValue = 0;
-  cggl.Ljava_awt_Color_2_classLit = createForClass("java.awt", "Color", 63, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Ljava_awt_Color_2_classLit = createForClass("java.awt", "Color", 64, cggl.Ljava_lang_Object_2_classLit);
   ja.$clinit_Font = function $clinit_Font() {
     ja.$clinit_Font = emptyMethod;
     jl.$clinit_Object();
@@ -55198,7 +55233,7 @@ function getExports($wnd) {
     this.source = source;
     this.savedNextChar = -2;
   };
-  defineClass(62, 184, { 62: 1, 1: 1 }, ji.BufferedReader);
+  defineClass(63, 184, { 63: 1, 1: 1 }, ji.BufferedReader);
   _.$init_261 = function $init_261() {
   };
   _.close_0 = function close_1() {
@@ -55248,7 +55283,7 @@ function getExports($wnd) {
     return sb.toString_0();
   };
   _.savedNextChar = 0;
-  cggl.Ljava_io_BufferedReader_2_classLit = createForClass("java.io", "BufferedReader", 62, cggl.Ljava_io_Reader_2_classLit);
+  cggl.Ljava_io_BufferedReader_2_classLit = createForClass("java.io", "BufferedReader", 63, cggl.Ljava_io_Reader_2_classLit);
   jl.$clinit_Appendable = function $clinit_Appendable() {
     jl.$clinit_Appendable = emptyMethod;
   };
@@ -55837,7 +55872,7 @@ function getExports($wnd) {
     jl.IndexOutOfBoundsException_0.call(this, msg);
     this.$init_276();
   };
-  defineClass(222, 82, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.ArrayIndexOutOfBoundsException, jl.ArrayIndexOutOfBoundsException_0);
+  defineClass(222, 83, { 4: 1, 12: 1, 1: 1, 23: 1, 18: 1 }, jl.ArrayIndexOutOfBoundsException, jl.ArrayIndexOutOfBoundsException_0);
   _.$init_276 = function $init_276() {
   };
   cggl.Ljava_lang_ArrayIndexOutOfBoundsException_2_classLit = createForClass("java.lang", "ArrayIndexOutOfBoundsException", 222, cggl.Ljava_lang_IndexOutOfBoundsException_2_classLit);
@@ -56032,7 +56067,7 @@ function getExports($wnd) {
     jl.$clinit_CharSequence$lambda$0$Type();
     this.$$outer_0 = $$outer_0;
   };
-  defineClass(292, 1, { 1: 1, 64: 1 }, jl.CharSequence$lambda$0$Type);
+  defineClass(292, 1, { 1: 1, 65: 1 }, jl.CharSequence$lambda$0$Type);
   _.get_2 = function get_19() {
     return jl.$lambda$0(this.$$outer_0);
   };
@@ -60000,7 +60035,7 @@ function getExports($wnd) {
     this.fromIndex = fromIndex;
     this.size_0 = toIndex - fromIndex;
   };
-  defineClass(381, 138, { 1: 1, 29: 1, 59: 1 }, ju.AbstractList$SubList);
+  defineClass(381, 138, { 1: 1, 29: 1, 60: 1 }, ju.AbstractList$SubList);
   _.$init_321 = function $init_321() {
   };
   _.addAtIndex = function add_25(index_0, element) {
@@ -61011,7 +61046,7 @@ function getExports($wnd) {
     ji2.checkNotNull_0(array);
     this.array = array;
   };
-  defineClass(422, 138, { 4: 1, 1: 1, 29: 1, 59: 1, 127: 1 }, ju.Arrays$ArrayList);
+  defineClass(422, 138, { 4: 1, 1: 1, 29: 1, 60: 1, 127: 1 }, ju.Arrays$ArrayList);
   _.$init_338 = function $init_338() {
   };
   _.contains = function contains_17(o) {
@@ -61240,7 +61275,7 @@ function getExports($wnd) {
   };
   ju.emptyList = function emptyList() {
     ju.$clinit_Collections();
-    return castTo(ju.EMPTY_LIST, 59);
+    return castTo(ju.EMPTY_LIST, 60);
   };
   ju.emptyListIterator = function emptyListIterator() {
     ju.$clinit_Collections();
@@ -61315,7 +61350,7 @@ function getExports($wnd) {
     ju.AbstractList.call(this);
     this.$init_340();
   };
-  defineClass(412, 138, { 4: 1, 1: 1, 29: 1, 59: 1, 127: 1 }, ju.Collections$EmptyList);
+  defineClass(412, 138, { 4: 1, 1: 1, 29: 1, 60: 1, 127: 1 }, ju.Collections$EmptyList);
   _.$init_340 = function $init_340() {
   };
   _.contains = function contains_18(object) {
@@ -61435,7 +61470,7 @@ function getExports($wnd) {
   ju.$clinit_Collections$SingletonList = function $clinit_Collections$SingletonList() {
     ju.$clinit_Collections$SingletonList = emptyMethod;
   };
-  defineClass(714, 138, { 4: 1, 1: 1, 29: 1, 59: 1 });
+  defineClass(714, 138, { 4: 1, 1: 1, 29: 1, 60: 1 });
   cggl.Ljava_util_Collections$SingletonList_2_classLit = createForClass("java.util", "Collections/SingletonList", 714, cggl.Ljava_util_AbstractList_2_classLit);
   ju.$clinit_Collections$UnmodifiableCollection = function $clinit_Collections$UnmodifiableCollection() {
     ju.$clinit_Collections$UnmodifiableCollection = emptyMethod;
@@ -61544,7 +61579,7 @@ function getExports($wnd) {
     this.$init_346();
     this.list = list;
   };
-  defineClass(210, 163, { 1: 1, 29: 1, 59: 1 }, ju.Collections$UnmodifiableList);
+  defineClass(210, 163, { 1: 1, 29: 1, 60: 1 }, ju.Collections$UnmodifiableList);
   _.$init_346 = function $init_346() {
   };
   _.spliterator_0 = function spliterator_6() {
@@ -61855,7 +61890,7 @@ function getExports($wnd) {
     ju.Collections$UnmodifiableList.call(this, list);
     this.$init_353();
   };
-  defineClass(418, 210, { 1: 1, 29: 1, 59: 1, 127: 1 }, ju.Collections$UnmodifiableRandomAccessList);
+  defineClass(418, 210, { 1: 1, 29: 1, 60: 1, 127: 1 }, ju.Collections$UnmodifiableRandomAccessList);
   _.$init_353 = function $init_353() {
   };
   cggl.Ljava_util_Collections$UnmodifiableRandomAccessList_2_classLit = createForClass("java.util", "Collections/UnmodifiableRandomAccessList", 418, cggl.Ljava_util_Collections$UnmodifiableList_2_classLit);
@@ -62945,7 +62980,7 @@ function getExports($wnd) {
     this.$init_372();
     this.setSeed_0(seed);
   };
-  defineClass(85, 1, { 1: 1 }, ju.Random, ju.Random_0);
+  defineClass(86, 1, { 1: 1 }, ju.Random, ju.Random_0);
   _.$init_372 = function $init_372() {
     this.haveNextNextGaussian = false;
   };
@@ -63010,7 +63045,7 @@ function getExports($wnd) {
   ju.twoToTheMinus31 = 4656612873077393e-25;
   ju.twoToTheMinus53 = 11102230246251565e-32;
   ju.uniqueSeed = 0;
-  cggl.Ljava_util_Random_2_classLit = createForClass("java.util", "Random", 85, cggl.Ljava_lang_Object_2_classLit);
+  cggl.Ljava_util_Random_2_classLit = createForClass("java.util", "Random", 86, cggl.Ljava_lang_Object_2_classLit);
   ju.$clinit_Spliterators$IteratorSpliterator = function $clinit_Spliterators$IteratorSpliterator() {
     ju.$clinit_Spliterators$IteratorSpliterator = emptyMethod;
     jl.$clinit_Object();
@@ -63989,7 +64024,7 @@ function getExports($wnd) {
       throw toJs(new jl.ArrayIndexOutOfBoundsException_0(jl.valueOf_18(index_0)));
     }
   };
-  defineClass(457, 138, { 4: 1, 1: 1, 29: 1, 59: 1, 127: 1 }, ju.Vector);
+  defineClass(457, 138, { 4: 1, 1: 1, 29: 1, 60: 1, 127: 1 }, ju.Vector);
   _.$init_390 = function $init_390() {
   };
   _.addAtIndex = function add_33(index_0, o) {
@@ -64545,7 +64580,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$13methodref$ctor$Type = function $clinit_Collectors$13methodref$ctor$Type() {
     jus.$clinit_Collectors$13methodref$ctor$Type = emptyMethod;
   };
-  defineClass(687, 1, { 1: 1, 64: 1 });
+  defineClass(687, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$13methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/13methodref$ctor$Type", 687, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$14methodref$of$Type = function $clinit_Collectors$14methodref$of$Type() {
     jus.$clinit_Collectors$14methodref$of$Type = emptyMethod;
@@ -64555,17 +64590,17 @@ function getExports($wnd) {
   jus.$clinit_Collectors$15methodref$ctor$Type = function $clinit_Collectors$15methodref$ctor$Type() {
     jus.$clinit_Collectors$15methodref$ctor$Type = emptyMethod;
   };
-  defineClass(695, 1, { 1: 1, 64: 1 });
+  defineClass(695, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$15methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/15methodref$ctor$Type", 695, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$16methodref$ctor$Type = function $clinit_Collectors$16methodref$ctor$Type() {
     jus.$clinit_Collectors$16methodref$ctor$Type = emptyMethod;
   };
-  defineClass(698, 1, { 1: 1, 64: 1 });
+  defineClass(698, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$16methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/16methodref$ctor$Type", 698, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$17methodref$ctor$Type = function $clinit_Collectors$17methodref$ctor$Type() {
     jus.$clinit_Collectors$17methodref$ctor$Type = emptyMethod;
   };
-  defineClass(701, 1, { 1: 1, 64: 1 });
+  defineClass(701, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$17methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/17methodref$ctor$Type", 701, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$18methodref$getSum$Type = function $clinit_Collectors$18methodref$getSum$Type() {
     jus.$clinit_Collectors$18methodref$getSum$Type = emptyMethod;
@@ -64599,7 +64634,7 @@ function getExports($wnd) {
   jus.Collectors$21methodref$ctor$Type = function Collectors$21methodref$ctor$Type() {
     jus.$clinit_Collectors$21methodref$ctor$Type();
   };
-  defineClass(396, 1, { 1: 1, 64: 1 }, jus.Collectors$21methodref$ctor$Type);
+  defineClass(396, 1, { 1: 1, 65: 1 }, jus.Collectors$21methodref$ctor$Type);
   _.get_2 = function get_36() {
     return new ju.ArrayList();
   };
@@ -64629,7 +64664,7 @@ function getExports($wnd) {
     return juf.$andThen(this, after);
   };
   _.apply_1 = function apply_7(arg0) {
-    return ju.unmodifiableList(castTo(arg0, 59));
+    return ju.unmodifiableList(castTo(arg0, 60));
   };
   cggl.Ljava_util_stream_Collectors$23methodref$unmodifiableList$Type_2_classLit = createForClass("java.util.stream", "Collectors/23methodref$unmodifiableList$Type", 398, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$24methodref$ctor$Type = function $clinit_Collectors$24methodref$ctor$Type() {
@@ -64638,7 +64673,7 @@ function getExports($wnd) {
   jus.Collectors$24methodref$ctor$Type = function Collectors$24methodref$ctor$Type() {
     jus.$clinit_Collectors$24methodref$ctor$Type();
   };
-  defineClass(400, 1, { 1: 1, 64: 1 }, jus.Collectors$24methodref$ctor$Type);
+  defineClass(400, 1, { 1: 1, 65: 1 }, jus.Collectors$24methodref$ctor$Type);
   _.get_2 = function get_37() {
     return new ju.HashMap();
   };
@@ -64682,7 +64717,7 @@ function getExports($wnd) {
   jus.Collectors$28methodref$ctor$Type = function Collectors$28methodref$ctor$Type() {
     jus.$clinit_Collectors$28methodref$ctor$Type();
   };
-  defineClass(405, 1, { 1: 1, 64: 1 }, jus.Collectors$28methodref$ctor$Type);
+  defineClass(405, 1, { 1: 1, 65: 1 }, jus.Collectors$28methodref$ctor$Type);
   _.get_2 = function get_38() {
     return new ju.HashSet();
   };
@@ -64734,7 +64769,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$3methodref$ctor$Type = function $clinit_Collectors$3methodref$ctor$Type() {
     jus.$clinit_Collectors$3methodref$ctor$Type = emptyMethod;
   };
-  defineClass(669, 1, { 1: 1, 64: 1 });
+  defineClass(669, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$3methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/3methodref$ctor$Type", 669, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$4methodref$addAll$Type = function $clinit_Collectors$4methodref$addAll$Type() {
     jus.$clinit_Collectors$4methodref$addAll$Type = emptyMethod;
@@ -64744,7 +64779,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$5methodref$ctor$Type = function $clinit_Collectors$5methodref$ctor$Type() {
     jus.$clinit_Collectors$5methodref$ctor$Type = emptyMethod;
   };
-  defineClass(675, 1, { 1: 1, 64: 1 });
+  defineClass(675, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$5methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "Collectors/5methodref$ctor$Type", 675, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$6methodref$append$Type = function $clinit_Collectors$6methodref$append$Type() {
     jus.$clinit_Collectors$6methodref$append$Type = emptyMethod;
@@ -64769,7 +64804,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$lambda$15$Type = function $clinit_Collectors$lambda$15$Type() {
     jus.$clinit_Collectors$lambda$15$Type = emptyMethod;
   };
-  defineClass(679, 1, { 1: 1, 64: 1 });
+  defineClass(679, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$lambda$15$Type_2_classLit = createForClass("java.util.stream", "Collectors/lambda$15$Type", 679, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$lambda$19$Type = function $clinit_Collectors$lambda$19$Type() {
     jus.$clinit_Collectors$lambda$19$Type = emptyMethod;
@@ -64802,7 +64837,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$lambda$25$Type = function $clinit_Collectors$lambda$25$Type() {
     jus.$clinit_Collectors$lambda$25$Type = emptyMethod;
   };
-  defineClass(688, 1, { 1: 1, 64: 1 });
+  defineClass(688, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$lambda$25$Type_2_classLit = createForClass("java.util.stream", "Collectors/lambda$25$Type", 688, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$lambda$27$Type = function $clinit_Collectors$lambda$27$Type() {
     jus.$clinit_Collectors$lambda$27$Type = emptyMethod;
@@ -64812,7 +64847,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$lambda$28$Type = function $clinit_Collectors$lambda$28$Type() {
     jus.$clinit_Collectors$lambda$28$Type = emptyMethod;
   };
-  defineClass(691, 1, { 1: 1, 64: 1 });
+  defineClass(691, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$lambda$28$Type_2_classLit = createForClass("java.util.stream", "Collectors/lambda$28$Type", 691, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$lambda$29$Type = function $clinit_Collectors$lambda$29$Type() {
     jus.$clinit_Collectors$lambda$29$Type = emptyMethod;
@@ -64950,7 +64985,7 @@ function getExports($wnd) {
   jus.$clinit_Collectors$lambda$6$Type = function $clinit_Collectors$lambda$6$Type() {
     jus.$clinit_Collectors$lambda$6$Type = emptyMethod;
   };
-  defineClass(670, 1, { 1: 1, 64: 1 });
+  defineClass(670, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_Collectors$lambda$6$Type_2_classLit = createForClass("java.util.stream", "Collectors/lambda$6$Type", 670, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_Collectors$lambda$7$Type = function $clinit_Collectors$lambda$7$Type() {
     jus.$clinit_Collectors$lambda$7$Type = emptyMethod;
@@ -65162,7 +65197,7 @@ function getExports($wnd) {
   jus.$clinit_IntStreamImpl$0methodref$ctor$Type = function $clinit_IntStreamImpl$0methodref$ctor$Type() {
     jus.$clinit_IntStreamImpl$0methodref$ctor$Type = emptyMethod;
   };
-  defineClass(793, 1, { 1: 1, 64: 1 });
+  defineClass(793, 1, { 1: 1, 65: 1 });
   cggl.Ljava_util_stream_IntStreamImpl$0methodref$ctor$Type_2_classLit = createForClass("java.util.stream", "IntStreamImpl/0methodref$ctor$Type", 793, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_IntStreamImpl$1 = function $clinit_IntStreamImpl$1() {
     jus.$clinit_IntStreamImpl$1 = emptyMethod;
@@ -65467,7 +65502,7 @@ function getExports($wnd) {
   };
   _.toArray_3 = function toArray_19(generator) {
     var collected;
-    collected = castTo(this.collect_0(jus.toList()), 59);
+    collected = castTo(this.collect_0(jus.toList()), 60);
     return collected.toArray_0(castToArray(generator.apply_3(collected.size())));
   };
   cggl.Ljava_util_stream_StreamImpl_2_classLit = createForClass("java.util.stream", "StreamImpl", 256, cggl.Ljava_util_stream_TerminatableStream_2_classLit);
@@ -65794,7 +65829,7 @@ function getExports($wnd) {
     return juf.$andThen(this, after);
   };
   _.apply_1 = function apply_19(arg0) {
-    return castTo(arg0, 64).get_2();
+    return castTo(arg0, 65).get_2();
   };
   cggl.Ljava_util_stream_StreamSupport$1methodref$get$Type_2_classLit = createForClass("java.util.stream", "StreamSupport/1methodref$get$Type", 370, cggl.Ljava_lang_Object_2_classLit);
   jus.$clinit_StreamSupport$2methodref$get$Type = function $clinit_StreamSupport$2methodref$get$Type() {
@@ -66243,7 +66278,7 @@ function getExports($wnd) {
     m[2][1] = n.z_0 * n.y_0 * invcosAlpha + n.x_0 * sinAlpha;
     return m;
   };
-  defineClass(198, 61, { 61: 1, 22: 1, 1: 1, 198: 1 }, ooccg.BaseConformer);
+  defineClass(198, 62, { 62: 1, 22: 1, 1: 1, 198: 1 }, ooccg.BaseConformer);
   _.$init_407 = function $init_407() {
   };
   _.calculateCollisionStrain = function calculateCollisionStrain(rotatableBond) {
@@ -67577,7 +67612,7 @@ function getExports($wnd) {
           populationSum = 0;
           index_0 = 0;
           for (i3 = conformerList.size() - 1; i3 >= 0; i3--) {
-            conf = castTo(conformerList.getAtIndex(i3), 61);
+            conf = castTo(conformerList.getAtIndex(i3), 62);
             if (isNaN(conf.getEnergy()))
               conformerList.removeAtIndex(i3);
             else {
@@ -70301,7 +70336,7 @@ function getExports($wnd) {
     this.$init_429();
     this.copyStrainFrom(conformer);
   };
-  defineClass(54, 61, { 61: 1, 22: 1, 1: 1, 54: 1 }, ooccs.SelfOrganizedConformer, ooccs.SelfOrganizedConformer_0);
+  defineClass(54, 62, { 62: 1, 22: 1, 1: 1, 54: 1 }, ooccs.SelfOrganizedConformer, ooccs.SelfOrganizedConformer_0);
   _.$init_429 = function $init_429() {
   };
   _.calculateStrain = function calculateStrain(ruleList) {
@@ -70321,7 +70356,7 @@ function getExports($wnd) {
     this.mLikelihood = -1;
   };
   _.copyFrom_1 = function copyFrom_1(conformer) {
-    getClassPrototype(61).copyFrom_0.call(this, conformer);
+    getClassPrototype(62).copyFrom_0.call(this, conformer);
     this.copyStrainFrom(conformer);
   };
   _.copyStrainFrom = function copyStrainFrom(conformer) {
@@ -71497,7 +71532,7 @@ function getExports($wnd) {
   cargja.$clinit_JSMoleculeProperties();
   _ = provide("OCL.MoleculeProperties", cargja.JSMoleculeProperties);
   cargja.$clinit_JSReaction();
-  _ = provide("OCL.Reaction");
+  _ = provide("OCL.Reaction", cargja.JSReaction_0);
   _.create = cargja.create;
   _.fromMolecules = cargja.fromMolecules;
   _.fromRxn = cargja.fromRxn;
@@ -71612,7 +71647,7 @@ function getExports($wnd) {
   $sendStats("moduleStartup", "end");
   $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps);
   const toReturn = $wnd["OCL"];
-  toReturn.version = "9.17.0";
+  toReturn.version = "9.18.0";
   return toReturn;
 }
 var isBrowserWindow = typeof window !== "undefined" && typeof window.document !== "undefined";
@@ -71756,8 +71791,8 @@ export {
 };
 /**
  * openchemlib - Manipulate molecules
- * @version v9.17.0
- * @date 2025-11-06T14:45:43.802Z
+ * @version v9.18.0
+ * @date 2025-11-12T21:01:08.079Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */