openchemlib-utils - npm Package Compare versions

Comparing version 1.11.0 to 2.0.0

lib/index.js

@@ -130,4 +130,2 @@ 'use strict';
 
-// Previously getExtendedDiastereotopicAtomIDs
-
 /**
@@ -1484,12 +1482,5 @@ *
     if (value.value !== undefined) {
-      value.data[colorLabel] =
-        `hsl(${
-        Math.floor(
-          ((value.value - min) / (max - min)) * (maxHue - minHue) + minHue,
-        )
-        },${
-        saturation
-        }%,${
-        lightness
-        }%)`;
+      value.data[colorLabel] = `hsl(${Math.floor(
+        ((value.value - min) / (max - min)) * (maxHue - minHue) + minHue,
+      )},${saturation}%,${lightness}%)`;
     } else {
@@ -1623,3 +1614,3 @@ value.data.color = 'black';
 
-function search(moleculesDB, query, options = {}) {
+function search(moleculesDB, query = '', options = {}) {
   const {
@@ -1626,0 +1617,0 @@ format = 'idCode',

package.json

 {
   "name": "openchemlib-utils",
-  "version": "1.11.0",
+  "version": "2.0.0",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -15,6 +15,7 @@ "main": "lib/index.js",
     "eslint-fix": "npm run eslint -- --fix",
-    "prepublishOnly": "rollup -c",
-    "test": "npm run test-coverage && npm run eslint",
-    "test-coverage": "jest --coverage",
-    "test-only": "jest"
+    "prettier": "prettier --check src",
+    "prettier-write": "prettier --write src",
+    "prepare": "rollup -c",
+    "test": "npm run test-only && npm run eslint && npm run prettier",
+    "test-only": "jest --coverage"
   },
@@ -32,25 +33,14 @@ "repository": {
   "homepage": "https://github.com/cheminfo/openchemlib-utils#readme",
-  "jest": {
-    "testEnvironment": "node"
-  },
-  "prettier": {
-    "arrowParens": "always",
-    "semi": true,
-    "singleQuote": true,
-    "tabWidth": 2,
-    "trailingComma": "all"
-  },
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.17.9",
-    "@types/jest": "^27.4.1",
+    "@babel/plugin-transform-modules-commonjs": "^7.18.6",
+    "@types/jest": "^28.1.6",
     "cheminfo-build": "^1.1.11",
-    "eslint": "^8.13.0",
-    "eslint-config-cheminfo": "^7.3.0",
+    "eslint": "^8.22.0",
+    "eslint-config-cheminfo": "^8.0.2",
     "eslint-plugin-import": "^2.26.0",
-    "esm": "^3.2.25",
-    "jest": "^27.5.1",
+    "jest": "^28.1.3",
     "jest-matcher-deep-close-to": "^3.0.2",
-    "openchemlib": "7.4.0",
-    "prettier": "^2.6.2",
-    "rollup": "^2.70.2"
+    "openchemlib": "8.0.0",
+    "prettier": "^2.7.1",
+    "rollup": "^2.78.0"
   },
@@ -61,3 +51,3 @@ "dependencies": {
     "ml-floyd-warshall": "^1.0.4",
-    "ml-matrix": "^6.9.0",
+    "ml-matrix": "^6.10.2",
     "papaparse": "^5.3.2",
@@ -67,4 +57,4 @@ "sdf-parser": "^5.0.1"
   "peerDependencies": {
-    "openchemlib": ">=7.4.0"
+    "openchemlib": ">=8.0.0"
   }
 }

README.md

@@ -43,5 +43,5 @@ # openchemlib-utils
 [npm-url]: https://www.npmjs.com/package/openchemlib-utils
-[ci-image]: https://github.com/cheminfo/openchemlib-utils/workflows/Node.js%20CI/badge.svg?branch=master
+[ci-image]: https://github.com/cheminfo/openchemlib-utils/workflows/Node.js%20CI/badge.svg?branch=main
 [ci-url]: https://github.com/cheminfo/openchemlib-utils/actions?query=workflow%3A%22Node.js+CI%22
 [download-image]: https://img.shields.io/npm/dm/openchemlib-utils.svg
 [download-url]: https://www.npmjs.com/package/openchemlib-utils

src/db/utils/appendColor.js

@@ -61,12 +61,5 @@ export default function appendColor(moleculesDB, options = {}) {
     if (value.value !== undefined) {
-      value.data[colorLabel] =
-        `hsl(${
-        Math.floor(
-          ((value.value - min) / (max - min)) * (maxHue - minHue) + minHue,
-        )
-        },${
-        saturation
-        }%,${
-        lightness
-        }%)`;
+      value.data[colorLabel] = `hsl(${Math.floor(
+        ((value.value - min) / (max - min)) * (maxHue - minHue) + minHue,
+      )},${saturation}%,${lightness}%)`;
     } else {
@@ -73,0 +66,0 @@ value.data.color = 'black';

src/db/utils/search.js

 import getMoleculeCreators from './getMoleculeCreators';
 
-export default function search(moleculesDB, query, options = {}) {
+export default function search(moleculesDB, query = '', options = {}) {
   const {
@@ -22,9 +22,9 @@ format = 'idCode',
     case 'exact':
-      result = exactSearch(moleculesDB, query, limit);
+      result = exactSearch(moleculesDB, query);
       break;
     case 'substructure':
-      result = subStructureSearch(moleculesDB, query, limit);
+      result = subStructureSearch(moleculesDB, query);
       break;
     case 'similarity':
-      result = similaritySearch(moleculesDB, query, limit);
+      result = similaritySearch(moleculesDB, query);
       break;
@@ -31,0 +31,0 @@ default:

src/diastereotopic/getDiastereotopicAtomIDsAndH.js

 import { getDiastereotopicAtomIDs } from './getDiastereotopicAtomIDs';
-// Previously getExtendedDiastereotopicAtomIDs
 
@@ -4,0 +3,0 @@ /**

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Found 1 instance in 1 package

Fixed alerts

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Improved metrics

Dev dependency count

11

decreased by-8.33%

Worsened metrics

Total package byte prevSize

136814

decreased by-1.58%

Number of package files

48

decreased by-4%

Lines of code

3907

decreased by-1.66%

Dependency changes

• Updatedml-matrix@^6.10.2