openchemlib-utils
Advanced tools
Comparing version 3.1.0 to 4.0.0
{ | ||
"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'; |
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Found 1 instance in 1 package
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