openchemlib-utils
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Comparing version 4.0.0 to 4.1.0
{ | ||
"name": "openchemlib-utils", | ||
"version": "4.0.0", | ||
"version": "4.1.0", | ||
"description": "Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs", | ||
@@ -5,0 +5,0 @@ "main": "lib/index.js", |
@@ -24,5 +24,5 @@ import { ensureHeterotopicChiralBonds } from '../diastereotopic/ensureHeterotopicChiralBonds.js'; | ||
const { Molecule } = molecule.getOCL(); | ||
molecule = molecule.getCompactCopy(); | ||
// this will force reordering of the hydrogens to the end, just to have the same order as in the molfile | ||
molecule.ensureHelperArrays(Molecule.cHelperNeighbours); | ||
molecule = molecule.getCompactCopy(); | ||
const newMolfile = molecule.toMolfile(); | ||
@@ -73,3 +73,4 @@ molecule.addImplicitHydrogens(); | ||
diaIDs, | ||
moleculeWithHydrogens: molecule, | ||
}; | ||
} |
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