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openchemlib-utils

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openchemlib-utils - npm Package Compare versions

Comparing version 3.1.0 to 4.0.0

src/hose/getHoseCodesAndInfo.js

2

package.json
{
"name": "openchemlib-utils",
"version": "3.1.0",
"version": "4.0.0",
"description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs",

@@ -5,0 +5,0 @@ "main": "lib/index.js",

@@ -27,3 +27,3 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js';

const results = [];
const hoses = [];

@@ -35,7 +35,7 @@ for (let i = 0; i < internalMolecule.getAllAtoms(); i++) {

) {
results.push(undefined);
hoses.push(undefined);
} else {
const tempMolecule = internalMolecule.getCompactCopy();
tagAtom(tempMolecule, i);
results.push(
hoses.push(
getHoseCodesForAtomsInternal(tempMolecule, {

@@ -49,3 +49,3 @@ minSphereSize,

return results;
return hoses;
}

@@ -9,4 +9,4 @@ export * from './diastereotopic/ensureHeterotopicChiralBonds';

export * from './hose/getHoseCodesAndDiastereotopicIDs';
export * from './hose/getHoseCodes';
export * from './hose/getHoseCodesAndInfo';
export * from './hose/getHoseCodesForAtom';

@@ -16,3 +16,2 @@ export * from './hose/getHoseCodesForAtoms';

export * from './hose/getHoseCodesForPath';
export * from './hose/getHosesAndInfoFromMolfile';

@@ -19,0 +18,0 @@ export * from './util/combineSmiles';

Sorry, the diff of this file is too big to display

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