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openchemlib-utils

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openchemlib-utils - npm Package Compare versions

Comparing version 4.0.0 to 4.1.0

2

package.json
{
"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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