openchemlib-utils - npm Package Compare versions

Comparing version 0.5.0 to 0.5.1

History.md

@@ -0,1 +1,10 @@
+## [0.5.1](https://github.com/cheminfo/openchemlib-utils/compare/v0.5.0...v0.5.1) (2020-09-09)
+
+
+### Bug Fixes
+
+* allow to call initOCL multiple times with the same OCL ([843a4c6](https://github.com/cheminfo/openchemlib-utils/commit/843a4c6fd9c24dbcef61769f6fa4cf3e0bc0cbd0))
+
+
+
 # [0.5.0](https://github.com/cheminfo/openchemlib-utils/compare/v0.4.0...v0.5.0) (2020-06-28)
@@ -2,0 +11,0 @@

lib/index.js

@@ -5,8 +5,11 @@ 'use strict';
 
-function _interopDefault (ex) { return (ex && (typeof ex === 'object') && 'default' in ex) ? ex['default'] : ex; }
-
-var floydWarshall = _interopDefault(require('ml-floyd-warshall'));
+var floydWarshall = require('ml-floyd-warshall');
 var mlMatrix = require('ml-matrix');
-var atomSorter = _interopDefault(require('atom-sorter'));
+var atomSorter = require('atom-sorter');
 
+function _interopDefaultLegacy (e) { return e && typeof e === 'object' && 'default' in e ? e : { 'default': e }; }
+
+var floydWarshall__default = /*#__PURE__*/_interopDefaultLegacy(floydWarshall);
+var atomSorter__default = /*#__PURE__*/_interopDefaultLegacy(atomSorter);
+
 let OCL;
@@ -22,4 +25,4 @@
 function initOCL(newOCL) {
-  if (OCL) {
-    throw new Error('OCL-utils was already initialized with OCL');
+  if (OCL && OCL !== newOCL) {
+    throw new Error('OCL-utils was already initialized with a different OCL');
   }
@@ -200,3 +203,3 @@ OCL = newOCL;
   let hydrogenInfo = {};
-  getDiastereotopicAtomIDsAndH(molecule).forEach(function(line) {
+  getDiastereotopicAtomIDsAndH(molecule).forEach(function (line) {
     hydrogenInfo[line.oclID] = line;
@@ -210,3 +213,3 @@ });
     let groupedDiaIDs = molecule.getGroupedDiastereotopicAtomIDs();
-    groupedDiaIDs.forEach(function(diaID) {
+    groupedDiaIDs.forEach(function (diaID) {
       if (
@@ -229,3 +232,3 @@ hydrogenInfo[diaID.oclID] &&
 
-  svg = svg.replace(/Atom:[0-9]+"/g, function(value) {
+  svg = svg.replace(/Atom:[0-9]+"/g, function (value) {
     let atom = value.replace(/[^0-9]/g, '');
@@ -419,3 +422,3 @@ return `${value} data-diaid="${diaIDs[atom].join(',')}"`;
   // TODO: seems like a very slow approach
-  diaIDs.forEach(function(diaID) {
+  diaIDs.forEach(function (diaID) {
     const hoses = getHoseCodesFromDiastereotopicID(diaID.oclID, options);
@@ -610,3 +613,3 @@ diaID.hoses = [];
   if (options.pathLength) {
-    result = floydWarshall(new mlMatrix.Matrix(result)).to2DArray();
+    result = floydWarshall__default['default'](new mlMatrix.Matrix(result)).to2DArray();
   }
@@ -628,3 +631,3 @@ return result;
 
-  entries.forEach(function(entry) {
+  entries.forEach(function (entry) {
     let mf = getFragmentMF(entry, allAtoms);
@@ -688,3 +691,3 @@ parts.push(mf);
   let mf = '';
-  let keys = Object.keys(mfs).sort(atomSorter);
+  let keys = Object.keys(mfs).sort(atomSorter__default['default']);
   for (let key of keys) {
@@ -691,0 +694,0 @@ mf += key;

package.json

 {
   "name": "openchemlib-utils",
-  "version": "0.5.0",
+  "version": "0.5.1",
   "description": "",
@@ -42,20 +42,17 @@ "main": "lib/index.js",
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.8.3",
-    "cheminfo-build": "^1.0.5",
-    "eslint": "^6.8.0",
-    "eslint-config-cheminfo": "^2.0.4",
-    "eslint-plugin-import": "^2.20.1",
-    "eslint-plugin-jest": "^23.7.0",
-    "eslint-plugin-prettier": "^3.1.2",
+    "@babel/plugin-transform-modules-commonjs": "^7.10.4",
+    "cheminfo-build": "^1.1.4",
+    "eslint": "^7.8.1",
+    "eslint-config-cheminfo": "^5.1.3",
     "esm": "^3.2.25",
-    "jest": "^25.1.0",
+    "jest": "^26.4.2",
     "openchemlib": "^7.2.3",
-    "prettier": "^1.19.1",
-    "rollup": "^1.31.0"
+    "prettier": "^2.1.1",
+    "rollup": "^2.26.11"
   },
   "dependencies": {
-    "atom-sorter": "^0.12.0",
+    "atom-sorter": "^1.1.5",
     "ml-floyd-warshall": "^1.0.3",
-    "ml-matrix": "^6.4.1"
+    "ml-matrix": "^6.5.1"
   }
 }

README.md

@@ -0,0 +0,0 @@ # openchemlib-utils

src/diastereotopic/__tests/addDiastereotopicMissingChirality.test.js

 import OCL from 'openchemlib';
 
+import { initOCL } from '../../OCL';
 import { addDiastereotopicMissingChirality } from '../addDiastereotopicMissingChirality';
-import { initOCL } from '../../OCL';
 
@@ -6,0 +6,0 @@ initOCL(OCL);

src/diastereotopic/__tests/getDiastereotopicAtomIDs.test.js

 import OCL from 'openchemlib';
 
+import { initOCL } from '../../OCL';
 import { getDiastereotopicAtomIDs } from '../getDiastereotopicAtomIDs';
-import { initOCL } from '../../OCL';
 
@@ -6,0 +6,0 @@ initOCL(OCL);

src/diastereotopic/__tests/getDiastereotopicAtomIDsAndH.test.js

 import OCL from 'openchemlib';
 
+import { initOCL } from '../../OCL';
 import { getDiastereotopicAtomIDsAndH } from '../getDiastereotopicAtomIDsAndH';
-import { initOCL } from '../../OCL';
 
@@ -6,0 +6,0 @@ initOCL(OCL);

src/diastereotopic/__tests/getGroupedDiastereotopicAtomIDs.test.js

 import OCL from 'openchemlib';
 
+import { initOCL } from '../../OCL';
 import { getGroupedDiastereotopicAtomIDs } from '../getGroupedDiastereotopicAtomIDs';
-import { initOCL } from '../../OCL';
 
@@ -6,0 +6,0 @@ initOCL(OCL);

src/diastereotopic/__tests/toDiastereotopicSVG.test.js

 import OCL from 'openchemlib';
 
+import { initOCL } from '../../OCL';
 import { toDiastereotopicSVG } from '../toDiastereotopicSVG';
-import { initOCL } from '../../OCL';
 
@@ -6,0 +6,0 @@ initOCL(OCL);

src/diastereotopic/addDiastereotopicMissingChirality.js

@@ -0,3 +1,3 @@
+import { getOCL } from '../OCL';
 import { tagAtom } from '../util/tagAtom';
-import { getOCL } from '../OCL';
 
@@ -4,0 +4,0 @@ /**

src/diastereotopic/getDiastereotopicAtomIDs.js

@@ -0,4 +1,4 @@
+import { getOCL } from '../OCL';
+import { makeRacemic } from '../util/makeRacemic';
 import { tagAtom } from '../util/tagAtom';
-import { makeRacemic } from '../util/makeRacemic';
-import { getOCL } from '../OCL';
 
@@ -5,0 +5,0 @@ import { addDiastereotopicMissingChirality } from './addDiastereotopicMissingChirality';

src/diastereotopic/getDiastereotopicAtomIDsAndH.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

src/diastereotopic/getGroupedDiastereotopicAtomIDs.js

@@ -0,0 +0,0 @@ import { getDiastereotopicAtomIDs } from './getDiastereotopicAtomIDs';

src/diastereotopic/toDiastereotopicSVG.js

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

src/hose/getHoseCodesAndDiastereotopicIDs.js

@@ -16,3 +16,3 @@ import { getDiastereotopicAtomIDs } from '../diastereotopic/getDiastereotopicAtomIDs';
   // TODO: seems like a very slow approach
-  diaIDs.forEach(function(diaID) {
+  diaIDs.forEach(function (diaID) {
     const hoses = getHoseCodesFromDiastereotopicID(diaID.oclID, options);
@@ -19,0 +19,0 @@ diaID.hoses = [];

src/hose/getHoseCodesForAtom.js

 import { getOCL } from '../OCL';
-import { tagAtom } from '../util/tagAtom';
 import { isCsp3 } from '../util/isCsp3';
 import { makeRacemic } from '../util/makeRacemic';
+import { tagAtom } from '../util/tagAtom';
 
@@ -6,0 +6,0 @@ export const FULL_HOSE_CODE = 1;

src/hose/getHoseCodesForPath.js

@@ -1,4 +0,4 @@
-import { tagAtom } from '../util/tagAtom';
 import { getOCL } from '../OCL';
 import { makeRacemic } from '../util/makeRacemic';
+import { tagAtom } from '../util/tagAtom';
 
@@ -5,0 +5,0 @@ let fragment;

src/hose/getHoseCodesFromDiastereotopicID.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

src/index.js

@@ -0,0 +0,0 @@ export * from './diastereotopic/addDiastereotopicMissingChirality';

src/OCL.js

@@ -11,6 +11,6 @@ let OCL;
 export function initOCL(newOCL) {
-  if (OCL) {
-    throw new Error('OCL-utils was already initialized with OCL');
+  if (OCL && OCL !== newOCL) {
+    throw new Error('OCL-utils was already initialized with a different OCL');
   }
   OCL = newOCL;
 }

src/path/getPathsInfo.js

@@ -1,5 +0,5 @@
-import { getConnectivityMatrix } from '../util/getConnectivityMatrix';
-import { getAtomsInfo } from '../util/getAtomsInfo';
 import { getOCL } from '../OCL';
 import { getHoseCodesForPath } from '../hose/getHoseCodesForPath';
+import { getAtomsInfo } from '../util/getAtomsInfo';
+import { getConnectivityMatrix } from '../util/getConnectivityMatrix';
 
@@ -6,0 +6,0 @@ let fragment;

src/path/getShortestPaths.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

src/util/getAtomsInfo.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

src/util/getConnectivityMatrix.js

@@ -0,0 +0,0 @@ import floydWarshall from 'ml-floyd-warshall';

src/util/getMF.js

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

src/util/isCsp3.js

@@ -0,0 +0,0 @@ /**

src/util/makeRacemic.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

src/util/tagAtom.js

@@ -0,0 +0,0 @@ import { getOCL } from '../OCL';

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Improved metrics

Total package byte prevSize

69145

increased by3.7%

Dev dependency count

9

decreased by-25%

Lines of code

1790

increased by0.11%

Worsened metrics

Number of medium supply chain risk alerts

1

increased byInfinity%

Dependency changes

• + Addedatom-sorter@1.2.0(transitive)

• - Removedatom-sorter@0.12.0(transitive)

• Updatedatom-sorter@^1.1.5

• Updatedml-matrix@^6.5.1