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openchemlib-extended

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openchemlib-extended - npm Package Compare versions

Comparing version 1.12.1 to 1.12.3

src/extend/getDiastereotopicHoseCodes.js

4

package.json
{
"name": "openchemlib-extended",
"version": "1.12.1",
"version": "1.12.3",
"description": "Openchemlib extended",

@@ -34,3 +34,3 @@ "keywords": [

"ml-matrix": "^2.0.0",
"openchemlib": "^4.4.2",
"openchemlib": "^4.6.2",
"papaparse": "^4.1.2",

@@ -37,0 +37,0 @@ "rxn-parser": "0.0.2",

@@ -56,2 +56,11 @@ # openchemlib-extended

### getDiastereotopicHoseCodes(options)
Returns an array containing diastereotopic hoses codes
options:
* maxSphereSize: maxSphere for hose code calculation
### getGroupedHOSECodes(options)

@@ -63,4 +72,4 @@

* atomLabel: filter to show only a specific atom (default: '')
* maxSphereSize: maxSphere for hose code calculation
### toVisualizerMolfile()

@@ -67,0 +76,0 @@

@@ -20,1 +20,4 @@ 'use strict';

OCL.Molecule.prototype.getConnectivityMatrix = require('./extend/getConnectivityMatrix');
OCL.Molecule.prototype.getDiastereotopicHoseCodes = require('./extend/getDiastereotopicHoseCodes');
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