openchemlib-utils - npm Package Compare versions

Comparing version 1.5.1 to 1.6.0

CHANGELOG.md

 # Changelog
 
+## [1.6.0](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.5.1...v1.6.0) (2021-10-14)
+
+
+### Features
+
+* update dependencies ([00bae71](https://www.github.com/cheminfo/openchemlib-utils/commit/00bae71d7648362256eaefb4eb20525afe94e31b))
+
 ### [1.5.1](https://www.github.com/cheminfo/openchemlib-utils/compare/v1.5.0...v1.5.1) (2021-08-29)
@@ -4,0 +11,0 @@

lib/index.js

@@ -17,3 +17,2 @@ 'use strict';
 var Papa__default = /*#__PURE__*/_interopDefaultLegacy(Papa);
-var sdfParser__default = /*#__PURE__*/_interopDefaultLegacy(sdfParser);
 
@@ -191,3 +190,3 @@ let xAtomicNumber = 0;
   let hydrogenInfo = {};
-  getDiastereotopicAtomIDsAndH(molecule).forEach(function (line) {
+  getDiastereotopicAtomIDsAndH(molecule).forEach((line) => {
     hydrogenInfo[line.oclID] = line;
@@ -201,3 +200,3 @@ });
     let groupedDiaIDs = molecule.getGroupedDiastereotopicAtomIDs();
-    groupedDiaIDs.forEach(function (diaID) {
+    groupedDiaIDs.forEach((diaID) => {
       if (
@@ -220,3 +219,3 @@ hydrogenInfo[diaID.oclID] &&
 
-  svg = svg.replace(/Atom:[0-9]+"/g, function (value) {
+  svg = svg.replace(/Atom:[0-9]+"/g, (value) => {
     let atom = value.replace(/[^0-9]/g, '');
@@ -406,3 +405,3 @@ return `${value} data-diaid="${diaIDs[atom].join(',')}"`;
   // TODO: seems like a very slow approach
-  diaIDs.forEach(function (diaID) {
+  diaIDs.forEach((diaID) => {
     const hoses = getHoseCodesFromDiastereotopicID(
@@ -767,3 +766,3 @@ OCL.Molecule.fromIDCode(diaID.oclID),
   if (options.pathLength) {
-    result = floydWarshall__default['default'](new mlMatrix.Matrix(result)).to2DArray();
+    result = floydWarshall__default["default"](new mlMatrix.Matrix(result)).to2DArray();
   }
@@ -785,3 +784,3 @@ return result;
 
-  entries.forEach(function (entry) {
+  entries.forEach((entry) => {
     let mf = getFragmentMF(entry, allAtoms);
@@ -845,3 +844,3 @@ parts.push(mf);
   let mf = '';
-  let keys = Object.keys(mfs).sort(atomSorter__default['default']);
+  let keys = Object.keys(mfs).sort(atomSorter__default["default"]);
   for (let key of keys) {
@@ -1076,3 +1075,3 @@ mf += key;
 
-function getMoleculeCreators (Molecule) {
+function getMoleculeCreators(Molecule) {
   const fields = new Map();
@@ -1104,3 +1103,3 @@
 
-  const parsed = Papa__default['default'].parse(csv, options);
+  const parsed = Papa__default["default"].parse(csv, options);
   const fields = parsed.meta.fields;
@@ -1219,3 +1218,3 @@ const stats = new Array(fields.length);
   }
-  const parsed = sdfParser__default['default'](sdf);
+  const parsed = sdfParser.parse(sdf);
   moleculesDB.statistics = parsed.statistics;
@@ -1404,3 +1403,3 @@ for (let i = 0; i < parsed.molecules.length; i++) {
 
-  searchResult.sort(function (a, b) {
+  searchResult.sort((a, b) => {
     return (
@@ -1440,3 +1439,3 @@ Math.abs(queryMW - a.properties.mw) - Math.abs(queryMW - b.properties.mw)
   }
-  searchResult.sort(function (a, b) {
+  searchResult.sort((a, b) => {
     return b.similarity - a.similarity;
@@ -1709,3 +1708,3 @@ });
     result.atomMap = [];
-    let includeAtom = fragmentMap.map(function (id) {
+    let includeAtom = fragmentMap.map((id) => {
       return id === i;
@@ -1712,0 +1711,0 @@ });

package.json

 {
   "name": "openchemlib-utils",
-  "version": "1.5.1",
+  "version": "1.6.0",
   "description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",
@@ -42,19 +42,20 @@ "main": "lib/index.js",
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.14.5",
+    "@babel/plugin-transform-modules-commonjs": "^7.15.4",
     "cheminfo-build": "^1.1.11",
     "eslint": "^7.32.0",
-    "eslint-config-cheminfo": "^5.2.4",
+    "eslint-config-cheminfo": "^5.6.0",
+    "eslint-plugin-import": "^2.25.2",
     "esm": "^3.2.25",
-    "jest": "^27.0.6",
+    "jest": "^27.2.5",
     "openchemlib": "7.4.0",
-    "prettier": "^2.3.2",
-    "rollup": "^2.55.1"
+    "prettier": "^2.4.1",
+    "rollup": "^2.58.0"
   },
   "dependencies": {
     "atom-sorter": "^1.1.9",
-    "ensure-string": "^1.0.0",
+    "ensure-string": "^1.1.0",
     "ml-floyd-warshall": "^1.0.3",
     "ml-matrix": "^6.8.0",
     "papaparse": "^5.3.1",
-    "sdf-parser": "^4.0.2"
+    "sdf-parser": "^5.0.0"
   },
@@ -61,0 +62,0 @@ "peerDependencies": {

src/db/utils/appendSDF.js

 import { ensureString } from 'ensure-string';
-import sdfParser from 'sdf-parser';
+import { parse } from 'sdf-parser';
 
@@ -10,3 +10,3 @@ export default async function appendSDF(moleculesDB, sdf, options = {}) {
   }
-  const parsed = sdfParser(sdf);
+  const parsed = parse(sdf);
   moleculesDB.statistics = parsed.statistics;
@@ -13,0 +13,0 @@ for (let i = 0; i < parsed.molecules.length; i++) {

src/db/utils/getMoleculeCreators.js

@@ -1,2 +0,2 @@
-export default function (Molecule) {
+export default function getMoleculeCreators(Molecule) {
   const fields = new Map();
@@ -3,0 +3,0 @@

src/db/utils/search.js

@@ -71,3 +71,3 @@ import getMoleculeCreators from './getMoleculeCreators';
 
-  searchResult.sort(function (a, b) {
+  searchResult.sort((a, b) => {
     return (
@@ -107,3 +107,3 @@ Math.abs(queryMW - a.properties.mw) - Math.abs(queryMW - b.properties.mw)
   }
-  searchResult.sort(function (a, b) {
+  searchResult.sort((a, b) => {
     return b.similarity - a.similarity;
@@ -110,0 +110,0 @@ });

src/diastereotopic/toDiastereotopicSVG.js

@@ -19,3 +19,3 @@ import { getDiastereotopicAtomIDsAndH } from './getDiastereotopicAtomIDsAndH';
   let hydrogenInfo = {};
-  getDiastereotopicAtomIDsAndH(molecule).forEach(function (line) {
+  getDiastereotopicAtomIDsAndH(molecule).forEach((line) => {
     hydrogenInfo[line.oclID] = line;
@@ -29,3 +29,3 @@ });
     let groupedDiaIDs = molecule.getGroupedDiastereotopicAtomIDs();
-    groupedDiaIDs.forEach(function (diaID) {
+    groupedDiaIDs.forEach((diaID) => {
       if (
@@ -48,3 +48,3 @@ hydrogenInfo[diaID.oclID] &&
 
-  svg = svg.replace(/Atom:[0-9]+"/g, function (value) {
+  svg = svg.replace(/Atom:[0-9]+"/g, (value) => {
     let atom = value.replace(/[^0-9]/g, '');
@@ -51,0 +51,0 @@ return `${value} data-diaid="${diaIDs[atom].join(',')}"`;

src/fragment/fragmentAcyclicSimpleBonds.js

@@ -47,3 +47,3 @@ import { getMF } from '../util/getMF';
     result.atomMap = [];
-    let includeAtom = fragmentMap.map(function (id) {
+    let includeAtom = fragmentMap.map((id) => {
       return id === i;
@@ -50,0 +50,0 @@ });

src/hose/getHoseCodesAndDiastereotopicIDs.js

@@ -17,3 +17,3 @@ import { getDiastereotopicAtomIDs } from '../diastereotopic/getDiastereotopicAtomIDs';
   // TODO: seems like a very slow approach
-  diaIDs.forEach(function (diaID) {
+  diaIDs.forEach((diaID) => {
     const hoses = getHoseCodesFromDiastereotopicID(
@@ -20,0 +20,0 @@ OCL.Molecule.fromIDCode(diaID.oclID),

src/util/getMF.js

@@ -15,3 +15,3 @@ import atomSorter from 'atom-sorter';
 
-  entries.forEach(function (entry) {
+  entries.forEach((entry) => {
     let mf = getFragmentMF(entry, allAtoms);
@@ -18,0 +18,0 @@ parts.push(mf);

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Found 1 instance in 1 package

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Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

121966

increased by0.1%

Worsened metrics

Dev dependency count

10

increased by11.11%

Lines of code

3304

decreased by-0.03%

Dependency changes

• + Addedsdf-parser@5.0.2(transitive)

• + Addedsplit2@4.2.0(transitive)

• - Removedsdf-parser@4.0.2(transitive)

• - Removedsplit2@3.2.2(transitive)

• - Removedthrough2@3.0.2(transitive)

• Updatedensure-string@^1.1.0

• Updatedsdf-parser@^5.0.0