openchemlib-utils - npm Package Compare versions

Comparing version 4.2.1 to 4.3.0

lib-esm/diastereotopic/__tests/toDiastereotopicSVG.test.js

@@ -9,5 +9,5 @@ import OCL from 'openchemlib';
         expect(svg).toMatchSnapshot();
-        expect(svg).toHaveLength(1028);
+        expect(svg).toHaveLength(1091);
     });
 });
 //# sourceMappingURL=toDiastereotopicSVG.test.js.map

lib-esm/hose/getHoseCodes.js

 import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
-import { tagAtom } from '../util/tagAtom.js';
+import { tagAtom } from '../util/tagAtom';
 import { getHoseCodesForAtomsInternal } from './getHoseCodesForAtomsInternal.js';
@@ -4,0 +4,0 @@ /**

lib-esm/hose/getHoseCodesAndInfo.js

@@ -5,3 +5,3 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
 import { makeRacemic } from '../util/makeRacemic.js';
-import { tagAtom } from '../util/tagAtom.js';
+import { tagAtom } from '../util/tagAtom';
 import { getHoseCodesForAtomsInternal } from './getHoseCodesForAtomsInternal.js';
@@ -8,0 +8,0 @@ /**

lib-esm/index.d.ts

@@ -0,1 +1,2 @@
+export * from "./topic/TopicMolecule";
 export * from "./diastereotopic/ensureHeterotopicChiralBonds";
@@ -17,5 +18,3 @@ export * from "./diastereotopic/getDiastereotopicAtomIDs";
 export * from "./util/getConnectivityMatrix";
-export * from "./util/makeRacemic";
-export * from "./util/tagAtom";
-export * from "./util/isCsp3";
+export * from "./util/getImplicitHydrogensCount";
 export * from "./util/getMF";
@@ -25,2 +24,4 @@ export * from "./util/getCharge";
 export * from "./util/getAtoms";
+export * from "./util/isCsp3";
+export * from "./util/makeRacemic";
 export * from "./util/nbOH";
@@ -32,2 +33,4 @@ export * from "./util/nbCOOH";
 export * from "./util/nbLabileH";
+export * from "./util/tagAtom";
+export * from "./util/toggleHydrogens";
 export * from "./path/getPathsInfo";
@@ -34,0 +37,0 @@ export * from "./path/getPathAndTorsion";

lib-esm/index.js

@@ -0,1 +1,2 @@
+export * from './topic/TopicMolecule';
 export * from './diastereotopic/ensureHeterotopicChiralBonds';
@@ -17,5 +18,3 @@ export * from './diastereotopic/getDiastereotopicAtomIDs';
 export * from './util/getConnectivityMatrix';
-export * from './util/makeRacemic';
-export * from './util/tagAtom';
-export * from './util/isCsp3';
+export * from './util/getImplicitHydrogensCount';
 export * from './util/getMF';
@@ -25,2 +24,4 @@ export * from './util/getCharge';
 export * from './util/getAtoms';
+export * from './util/isCsp3';
+export * from './util/makeRacemic';
 export * from './util/nbOH';
@@ -32,2 +33,4 @@ export * from './util/nbCOOH';
 export * from './util/nbLabileH';
+export * from './util/tagAtom';
+export * from './util/toggleHydrogens';
 export * from './path/getPathsInfo';
@@ -34,0 +37,0 @@ export * from './path/getPathAndTorsion';

lib-esm/util/getSymmetryRanks.js

@@ -10,3 +10,3 @@ import { getXAtomicNumber } from './getXAtomicNumber.js';
     const xAtomNumber = getXAtomicNumber(molecule);
-    // most of the molecules have some symetry
+    // most of the molecules have some symmetry
     const internalMolecule = molecule.getCompactCopy();
@@ -13,0 +13,0 @@ for (let i = 0; i < internalMolecule.getAllAtoms(); i++) {

lib-esm/util/tagAtom.d.ts

@@ -0,7 +1,6 @@
+import type { Molecule } from 'openchemlib';
 /**
  * Tag an atom to be able to visualize it
- * @param {import('openchemlib').Molecule} molecule
- * @param {number} iAtom
  */
-export function tagAtom(molecule: import('openchemlib').Molecule, iAtom: number): string;
+export declare function tagAtom(molecule: Molecule, iAtom: number): string;
 //# sourceMappingURL=tagAtom.d.ts.map

lib-esm/util/tagAtom.js

 import { getXAtomicNumber } from './getXAtomicNumber';
 /**
  * Tag an atom to be able to visualize it
- * @param {import('openchemlib').Molecule} molecule
- * @param {number} iAtom
  */
@@ -7,0 +5,0 @@ export function tagAtom(molecule, iAtom) {

lib/diastereotopic/__tests/toDiastereotopicSVG.test.js

@@ -14,5 +14,5 @@ "use strict";
         (0, vitest_1.expect)(svg).toMatchSnapshot();
-        (0, vitest_1.expect)(svg).toHaveLength(1028);
+        (0, vitest_1.expect)(svg).toHaveLength(1091);
     });
 });
 //# sourceMappingURL=toDiastereotopicSVG.test.js.map

lib/hose/getHoseCodes.js

@@ -5,3 +5,3 @@ "use strict";
 const ensureHeterotopicChiralBonds_js_1 = require("../diastereotopic/ensureHeterotopicChiralBonds.js");
-const tagAtom_js_1 = require("../util/tagAtom.js");
+const tagAtom_1 = require("../util/tagAtom");
 const getHoseCodesForAtomsInternal_js_1 = require("./getHoseCodesForAtomsInternal.js");
@@ -32,3 +32,3 @@ /**
             const tempMolecule = internalMolecule.getCompactCopy();
-            (0, tagAtom_js_1.tagAtom)(tempMolecule, i);
+            (0, tagAtom_1.tagAtom)(tempMolecule, i);
             hoses.push((0, getHoseCodesForAtomsInternal_js_1.getHoseCodesForAtomsInternal)(tempMolecule, {
@@ -35,0 +35,0 @@ minSphereSize,

lib/hose/getHoseCodesAndInfo.js

@@ -8,3 +8,3 @@ "use strict";
 const makeRacemic_js_1 = require("../util/makeRacemic.js");
-const tagAtom_js_1 = require("../util/tagAtom.js");
+const tagAtom_1 = require("../util/tagAtom");
 const getHoseCodesForAtomsInternal_js_1 = require("./getHoseCodesForAtomsInternal.js");
@@ -47,3 +47,3 @@ /**
         const tempMolecule = molecule.getCompactCopy();
-        (0, tagAtom_js_1.tagAtom)(tempMolecule, i);
+        (0, tagAtom_1.tagAtom)(tempMolecule, i);
         let diaID;
@@ -50,0 +50,0 @@ if (calculateDiastereotopicIDs) {

lib/index.d.ts

@@ -0,1 +1,2 @@
+export * from "./topic/TopicMolecule";
 export * from "./diastereotopic/ensureHeterotopicChiralBonds";
@@ -17,5 +18,3 @@ export * from "./diastereotopic/getDiastereotopicAtomIDs";
 export * from "./util/getConnectivityMatrix";
-export * from "./util/makeRacemic";
-export * from "./util/tagAtom";
-export * from "./util/isCsp3";
+export * from "./util/getImplicitHydrogensCount";
 export * from "./util/getMF";
@@ -25,2 +24,4 @@ export * from "./util/getCharge";
 export * from "./util/getAtoms";
+export * from "./util/isCsp3";
+export * from "./util/makeRacemic";
 export * from "./util/nbOH";
@@ -32,2 +33,4 @@ export * from "./util/nbCOOH";
 export * from "./util/nbLabileH";
+export * from "./util/tagAtom";
+export * from "./util/toggleHydrogens";
 export * from "./path/getPathsInfo";
@@ -34,0 +37,0 @@ export * from "./path/getPathAndTorsion";

lib/index.js

@@ -17,2 +17,3 @@ "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
+__exportStar(require("./topic/TopicMolecule"), exports);
 __exportStar(require("./diastereotopic/ensureHeterotopicChiralBonds"), exports);
@@ -34,5 +35,3 @@ __exportStar(require("./diastereotopic/getDiastereotopicAtomIDs"), exports);
 __exportStar(require("./util/getConnectivityMatrix"), exports);
-__exportStar(require("./util/makeRacemic"), exports);
-__exportStar(require("./util/tagAtom"), exports);
-__exportStar(require("./util/isCsp3"), exports);
+__exportStar(require("./util/getImplicitHydrogensCount"), exports);
 __exportStar(require("./util/getMF"), exports);
@@ -42,2 +41,4 @@ __exportStar(require("./util/getCharge"), exports);
 __exportStar(require("./util/getAtoms"), exports);
+__exportStar(require("./util/isCsp3"), exports);
+__exportStar(require("./util/makeRacemic"), exports);
 __exportStar(require("./util/nbOH"), exports);
@@ -49,2 +50,4 @@ __exportStar(require("./util/nbCOOH"), exports);
 __exportStar(require("./util/nbLabileH"), exports);
+__exportStar(require("./util/tagAtom"), exports);
+__exportStar(require("./util/toggleHydrogens"), exports);
 __exportStar(require("./path/getPathsInfo"), exports);
@@ -51,0 +54,0 @@ __exportStar(require("./path/getPathAndTorsion"), exports);

lib/util/getSymmetryRanks.js

@@ -13,3 +13,3 @@ "use strict";
     const xAtomNumber = (0, getXAtomicNumber_js_1.getXAtomicNumber)(molecule);
-    // most of the molecules have some symetry
+    // most of the molecules have some symmetry
     const internalMolecule = molecule.getCompactCopy();
@@ -16,0 +16,0 @@ for (let i = 0; i < internalMolecule.getAllAtoms(); i++) {

lib/util/tagAtom.d.ts

@@ -0,7 +1,6 @@
+import type { Molecule } from 'openchemlib';
 /**
  * Tag an atom to be able to visualize it
- * @param {import('openchemlib').Molecule} molecule
- * @param {number} iAtom
  */
-export function tagAtom(molecule: import('openchemlib').Molecule, iAtom: number): string;
+export declare function tagAtom(molecule: Molecule, iAtom: number): string;
 //# sourceMappingURL=tagAtom.d.ts.map

lib/util/tagAtom.js

@@ -7,4 +7,2 @@ "use strict";
  * Tag an atom to be able to visualize it
- * @param {import('openchemlib').Molecule} molecule
- * @param {number} iAtom
  */
@@ -11,0 +9,0 @@ function tagAtom(molecule, iAtom) {

package.json

 {
   "name": "openchemlib-utils",
-  "version": "4.2.1",
+  "version": "4.3.0",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -43,8 +43,8 @@ "main": "./lib/index.js",
   "devDependencies": {
-    "@types/node": "^20.4.8",
+    "@types/node": "^20.5.0",
     "@vitest/coverage-v8": "^0.34.1",
     "cheminfo-build": "^1.2.0",
-    "eslint": "^8.46.0",
+    "eslint": "^8.47.0",
     "eslint-config-cheminfo-typescript": "^12.0.4",
-    "openchemlib": "^8.3.0",
+    "openchemlib": "^8.5.0",
     "prettier": "^3.0.1",
@@ -65,4 +65,4 @@ "rimraf": "^5.0.1",
   "peerDependencies": {
-    "openchemlib": ">=8.3.0"
+    "openchemlib": ">=8.5.0"
   }
 }

src/diastereotopic/__tests/toDiastereotopicSVG.test.js

@@ -11,4 +11,4 @@ import OCL from 'openchemlib';
     expect(svg).toMatchSnapshot();
-    expect(svg).toHaveLength(1028);
+    expect(svg).toHaveLength(1091);
   });
 });

src/hose/getHoseCodes.js

 import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
-import { tagAtom } from '../util/tagAtom.js';
+import { tagAtom } from '../util/tagAtom';
 
@@ -4,0 +4,0 @@ import { getHoseCodesForAtomsInternal } from './getHoseCodesForAtomsInternal.js';

src/hose/getHoseCodesAndInfo.js

@@ -5,3 +5,3 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';
 import { makeRacemic } from '../util/makeRacemic.js';
-import { tagAtom } from '../util/tagAtom.js';
+import { tagAtom } from '../util/tagAtom';
 
@@ -8,0 +8,0 @@ import { getHoseCodesForAtomsInternal } from './getHoseCodesForAtomsInternal.js';

src/index.js

@@ -0,1 +1,3 @@
+export * from './topic/TopicMolecule';
+
 export * from './diastereotopic/ensureHeterotopicChiralBonds';
@@ -19,5 +21,3 @@ export * from './diastereotopic/getDiastereotopicAtomIDs';
 export * from './util/getConnectivityMatrix';
-export * from './util/makeRacemic';
-export * from './util/tagAtom';
-export * from './util/isCsp3';
+export * from './util/getImplicitHydrogensCount';
 export * from './util/getMF';
@@ -27,2 +27,4 @@ export * from './util/getCharge';
 export * from './util/getAtoms';
+export * from './util/isCsp3';
+export * from './util/makeRacemic';
 export * from './util/nbOH';
@@ -34,2 +36,4 @@ export * from './util/nbCOOH';
 export * from './util/nbLabileH';
+export * from './util/tagAtom';
+export * from './util/toggleHydrogens';
 
@@ -36,0 +40,0 @@ export * from './path/getPathsInfo';

src/util/getSymmetryRanks.js

@@ -12,3 +12,3 @@ import { getXAtomicNumber } from './getXAtomicNumber.js';
 
-  // most of the molecules have some symetry
+  // most of the molecules have some symmetry
   const internalMolecule = molecule.getCompactCopy();
@@ -15,0 +15,0 @@ for (let i = 0; i < internalMolecule.getAllAtoms(); i++) {

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Improved metrics

Total package byte prevSize

911248

increased by11.17%

Number of package files

729

increased by14.26%

Lines of code

13152

increased by12.11%

No dependency changes