openchemlib 9.15.0 → 9.16.1

package/dist/openchemlib.d.ts

@@ -3044,6 +3044,7 @@ export interface DepictorOptions {
   noImplicitHydrogen?: boolean;
   drawBondsInGray?: boolean;
   noCarbonLabelWithCustomLabel?: boolean;
+  noAtomCustomLabels?: boolean;
 }
 
 export declare class Reaction {

package/dist/openchemlib.debug.js

@@ -7025,7 +7025,7 @@ function getExports($wnd) {
     }
     isSmallCustomLabelOnly = false;
     isSmallCustomLabel = false;
-    atomStr = this.mMol.getAtomCustomLabel_0(atom);
+    atomStr = (this.mDisplayMode & 65536) != 0 ? null : this.mMol.getAtomCustomLabel_0(atom);
     if (jsNotEquals(atomStr, null) && jl.startsWith_Ljava_lang_String__Z__devirtual$(atomStr, "]")) {
       isSmallCustomLabelOnly = jsEquals(isoStr, null);
       isSmallCustomLabel = true;
@@ -8068,6 +8068,7 @@ function getExports($wnd) {
   carc2.cDModeBondNo = 4;
   carc2.cDModeDrawBondsInGray = 16384;
   carc2.cDModeHiliteAllQueryFeatures = 8;
+  carc2.cDModeNoAtomCustomLabels = 65536;
   carc2.cDModeNoCarbonLabelWithCustomLabel = 32768;
   carc2.cDModeNoColorOnESRAndCIP = 4096;
   carc2.cDModeNoImplicitAtomLabelColors = 1024;
@@ -15642,15 +15643,21 @@ function getExports($wnd) {
     return -$wnd.Math.atan2(v2.getLength() * v1.dot(n2), n1.dot(n2));
   };
   _.changeAtom_0 = function changeAtom(atom, atomicNo, mass, abnormalValence, radical) {
+    var changed;
     if ((atomicNo == 1 || atomicNo == 151 || atomicNo == 152) && this.getOccupiedValence_0(atom) > 1)
       return false;
+    changed = this.mIsFragment && neq(and_0(this.mAtomQueryFeatures[atom], not_0(1)), 0);
     this.mAtomQueryFeatures[atom] = and_0(this.mAtomQueryFeatures[atom], not_0(1));
-    if (jsNotEquals(this.mAtomList, null))
+    if (jsNotEquals(this.mAtomList, null) && jsNotEquals(this.mAtomList[atom], null)) {
       this.mAtomList[atom] = null;
-    if (jsNotEquals(this.mAtomCustomLabel, null))
+      changed = true;
+    }
+    if (jsNotEquals(this.mAtomCustomLabel, null) && jsNotEquals(this.mAtomCustomLabel[atom], null)) {
       this.mAtomCustomLabel[atom] = null;
+      changed = true;
+    }
     if (atomicNo == this.mAtomicNo[atom] && mass == this.mAtomMass[atom] && abnormalValence == this.getAtomAbnormalValence_0(atom) && radical == this.getAtomRadical_0(atom))
-      return false;
+      return changed;
     if (atomicNo == 151 || atomicNo == 152) {
       mass = atomicNo - 149;
       atomicNo = 1;
@@ -40052,6 +40059,8 @@ function getExports($wnd) {
       return null;
     }
     productIndex = jl.indexOf_I_I__devirtual$(rxnCode, 33);
+    if (productIndex == -1)
+      return null;
     isProduct = false;
     idcodeIndex = productIndex == 0 ? 1 : 0;
     mappingIndex = 0;
@@ -40061,21 +40070,13 @@ function getExports($wnd) {
     else
       rxn.clear_0();
     while (idcodeIndex != -1) {
-      if (productIndex != -1 && idcodeIndex > productIndex) {
+      if (idcodeIndex > productIndex)
         isProduct = true;
-      }
       delimiterIndex = jl.indexOf_II_I__devirtual$(rxnCode, 32, idcodeIndex);
-      if (!isProduct && (delimiterIndex > productIndex || delimiterIndex == -1)) {
+      if (productIndex > idcodeIndex && (delimiterIndex > productIndex || delimiterIndex == -1))
         delimiterIndex = productIndex;
-      }
-      idcode = null;
-      if (delimiterIndex == -1) {
-        idcode = jl.substring_I_Ljava_lang_String___devirtual$(rxnCode, idcodeIndex);
-        idcodeIndex = -1;
-      } else {
-        idcode = jl.substring_II_Ljava_lang_String___devirtual$(rxnCode, idcodeIndex, delimiterIndex);
-        idcodeIndex = delimiterIndex + 1;
-      }
+      idcode = delimiterIndex == -1 ? jl.substring_I_Ljava_lang_String___devirtual$(rxnCode, idcodeIndex) : jl.substring_II_Ljava_lang_String___devirtual$(rxnCode, idcodeIndex, delimiterIndex);
+      idcodeIndex = delimiterIndex == -1 || delimiterIndex == jl.length__I__devirtual$_0(rxnCode) - 1 ? -1 : delimiterIndex + 1;
       mapping = null;
       if (jsNotEquals(rxnMapping, null) && !jl.isEmpty__Z__devirtual$(rxnMapping)) {
         delimiterIndex = jl.indexOf_II_I__devirtual$(rxnMapping, 32, mappingIndex);
@@ -40245,8 +40246,8 @@ function getExports($wnd) {
       coordsSequence.append_9(coords[index_0]);
       idcode[index_0] = "";
     }
+    idcodeSequence.append_4(33);
     if (reaction.getProducts_0() != 0) {
-      idcodeSequence.append_4(33);
       if (reaction.getReactants_0() != 0) {
         mappingSequence.append_4(32);
         coordsSequence.append_4(32);
@@ -47126,7 +47127,7 @@ function getExports($wnd) {
         this.setCurrentTool(18);
       else if (key == 32)
         this.setCurrentTool(2);
-      else if (key == -4)
+      else if (key == 48)
         this.setCurrentTool(4);
       else if (key == 116)
         this.setCurrentTool(21);
@@ -48953,7 +48954,7 @@ function getExports($wnd) {
     if (degenerated) {
       new carcc3.CoordinateInventor_0(0).invent(mol);
     }
-    mol.ensureHelperArrays_0(255);
+    mol.ensureHelperArrays_0(95);
     viewMode = cargju.getDepictorViewMode(options);
     displayMode = cargju.getDepictorDisplayMode(options);
     d = new carc2.SVGDepictor(mol, displayMode, id_0);
@@ -51447,6 +51448,8 @@ function getExports($wnd) {
       displayMode |= 128;
     if (options.noCarbonLabelWithCustomLabel)
       displayMode |= 32768;
+    if (options.noAtomCustomLabels)
+      displayMode |= 65536;
     if (options.showSymmetryAny)
       displayMode |= 768;
     if (options.showSymmetrySimple)
@@ -71390,7 +71393,7 @@ function getExports($wnd) {
   $sendStats("moduleStartup", "end");
   $gwt && $gwt.permProps && __gwtModuleFunction.__moduleStartupDone($gwt.permProps);
   const toReturn = $wnd["OCL"];
-  toReturn.version = "9.15.0";
+  toReturn.version = "9.16.1";
   return toReturn;
 }
 var isBrowserWindow = typeof window !== "undefined" && typeof window.document !== "undefined";
@@ -71534,8 +71537,8 @@ export {
 };
 /**
  * openchemlib - Manipulate molecules
- * @version v9.15.0
- * @date 2025-10-31T11:31:21.849Z
+ * @version v9.16.1
+ * @date 2025-11-05T07:35:22.900Z
  * @link https://github.com/cheminfo/openchemlib-js
  * @license BSD-3-Clause
 */