openchemlib 7.5.0 → 8.0.0

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "openchemlib",
-  "version": "7.5.0",
+  "version": "8.0.0",
   "description": "Manipulate molecules",
   "keywords": [
     "chemistry",
@@ -17,7 +17,9 @@
     "export": "node scripts/build.js export",
     "build": "npm run build:min && npm run build-full-pretty",
     "build-core": "npm run build:min -- -m core",
-    "build-debug": "npm run build:pretty -- -m full --verbose",
+    "build-debug-full": "npm run build:pretty -- -m full --verbose",
+    "build-debug-core": "npm run build:pretty -- -m core --verbose",
+    "build-debug-minimal": "npm run build:pretty -- -m minimal --verbose",
     "build-minimal": "npm run build:min -- -m minimal",
     "build-full-pretty": "npm run build:pretty -- -m full",
     "eslint": "eslint __tests__ scripts benchmark",
@@ -54,13 +56,13 @@
   "homepage": "https://github.com/cheminfo/openchemlib-js",
   "devDependencies": {
     "benchmark": "^2.1.4",
-    "eslint": "^8.2.0",
-    "eslint-config-cheminfo": "^7.2.1",
-    "fs-extra": "^10.0.0",
+    "eslint": "^8.22.0",
+    "eslint-config-cheminfo": "^8.0.2",
+    "fs-extra": "^10.1.0",
     "gwt-api-exporter": "^2.0.0",
-    "jest": "^27.3.1",
-    "prettier": "^2.4.1",
+    "jest": "^28.1.3",
+    "prettier": "^2.7.1",
     "rimraf": "^3.0.2",
-    "yargs": "^17.2.1"
+    "yargs": "^17.5.1"
   }
 }

package/types.d.ts

@@ -480,11 +480,27 @@ export declare class Molecule {
 
   addOrChangeBond(atm1: number, atm2: number, type: number): number;
 
-  addRing(x: number, y: number, ringSize: number, aromatic: boolean): boolean;
+  addRing(
+    x: number,
+    y: number,
+    ringSize: number,
+    aromatic: boolean,
+    bondLength: number,
+  ): boolean;
 
-  addRingToAtom(atom: number, ringSize: number, aromatic: boolean): boolean;
+  addRingToAtom(
+    atom: number,
+    ringSize: number,
+    aromatic: boolean,
+    bondLength: number,
+  ): boolean;
 
-  addRingToBond(bond: number, ringSize: number, aromatic: boolean): boolean;
+  addRingToBond(
+    bond: number,
+    ringSize: number,
+    aromatic: boolean,
+    bondLength: number,
+  ): boolean;
 
   changeAtom(
     atom: number,
@@ -843,7 +859,7 @@ export declare class Molecule {
    * <i>getAtomQueryFeatures() & cAtomQFHydrogen</i>
    * @param atom
    */
-  getAtomQueryFeatures(atom: number): number;
+  // getAtomQueryFeatures(atom: number): number;
 
   /**
    * Gets an atom's radical state as singulet,dublet,triplet or none
@@ -1276,7 +1292,7 @@ export declare class Molecule {
    * @param feature - one of cAtomQF...
    * @param value - if true, the feature is set, otherwise it is removed
    */
-  setAtomQueryFeature(atom: number, feature: number, value: boolean): void;
+  // setAtomQueryFeature(atom: number, feature: number, value: boolean): void;
 
   /**
    * Sets an atom's radical state as singulet,dublet,triplet or none
@@ -2593,42 +2609,29 @@ export declare class CanonizerUtil {
  */
 export interface IDepictorOptions {
   inflateToMaxAVBL?: boolean;
-
   inflateToHighResAVBL?: boolean;
-
   chiralTextBelowMolecule?: boolean;
-
   chiralTextAboveMolecule?: boolean;
-
   chiralTextOnFrameTop?: boolean;
-
   chiralTextOnFrameBottom?: boolean;
 
   noTabus?: boolean;
-
   showAtomNumber?: boolean;
-
   showBondNumber?: boolean;
-
   highlightQueryFeatures?: boolean;
-
   showMapping?: boolean;
-
   suppressChiralText?: boolean;
-
   suppressCIPParity?: boolean;
-
   suppressESR?: boolean;
 
+  showSymmetryAny?: boolean;
   showSymmetrySimple?: boolean;
-
-  showSymmetryDiastereotopic?: boolean;
-
-  showSymmetryEnantiotopic?: boolean;
-
+  showSymmetryStereoHeterotopicity?: boolean;
   noImplicitAtomLabelColors?: boolean;
-
   noStereoProblem?: boolean;
+  noColorOnESRAndCIP?: boolean;
+  noImplicitHydrogen?: boolean;
+  drawBondsInGray?: boolean;
 }
 
 export declare class Reaction {