openchemlib-extended
Advanced tools
Comparing version 1.12.1 to 1.12.3
{ | ||
"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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Updatedopenchemlib@^4.6.2