openchemlib 7.4.2 → 8.0.0

package/README.md

@@ -5,7 +5,6 @@
 [![npm download][download-image]][download-url]
 [![DOI](https://www.zenodo.org/badge/23346814.svg)](https://www.zenodo.org/badge/latestdoi/23346814)
 
-
 JavaScript port of the [OpenChemLib](https://github.com/actelion/openchemlib) Java library.
 
 ## Installation
@@ -29,44 +28,45 @@ if bundle size matters and prediction functionalities are not needed.
 The `full` build (`require('openchemlib/full')`) build is the largest build.
 It contains a structure viewer and a structure editor for browser applications.
 
-- [TypeDoc home page](https://cheminfo.github.io/openchemlib-js/globals.html)
+- [TypeDoc home page](https://cheminfo.github.io/openchemlib-js/index.html)
 
 ### Modules present in minimal, core and full builds
 
-- [Molecule](https://cheminfo.github.io/openchemlib-js/classes/molecule.html)
-- [Reaction](https://cheminfo.github.io/openchemlib-js/classes/reaction.html)
-- [RingCollection](https://cheminfo.github.io/openchemlib-js/classes/ringcollection.html)
-- [SDFileParser](https://cheminfo.github.io/openchemlib-js/classes/sdfileparser.html)
-- [SSSearcher](https://cheminfo.github.io/openchemlib-js/classes/sssearcher.html)
-- [SSSearcherWithIndex](https://cheminfo.github.io/openchemlib-js/classes/sssearcherwithindex.html)
-- [Util](https://cheminfo.github.io/openchemlib-js/modules/util.html)
+- [Molecule](https://cheminfo.github.io/openchemlib-js/classes/Molecule.html)
+- [Reaction](https://cheminfo.github.io/openchemlib-js/classes/Reaction.html)
+- [RingCollection](https://cheminfo.github.io/openchemlib-js/classes/RingCollection.html)
+- [SDFileParser](https://cheminfo.github.io/openchemlib-js/classes/SDFileParser.html)
+- [SSSearcher](https://cheminfo.github.io/openchemlib-js/classes/SSSearcher.html)
+- [SSSearcherWithIndex](https://cheminfo.github.io/openchemlib-js/classes/SSSearcherWithIndex.html)
+- [Util](https://cheminfo.github.io/openchemlib-js/modules/Util.html)
 
 ### Modules present only in core and full builds
 
-- [ConformerGenerator](https://cheminfo.github.io/openchemlib-js/classes/conformergenerator.html)
-- [DruglikenessPredictor](https://cheminfo.github.io/openchemlib-js/classes/druglikenesspredictor.html)
-- [DrugScoreCalculator](https://cheminfo.github.io/openchemlib-js/modules/drugscorecalculator.html)
-- [ForceFieldMMFF94](https://cheminfo.github.io/openchemlib-js/classes/forcefieldmmff94.html)
-- [MoleculeProperties](https://cheminfo.github.io/openchemlib-js/classes/moleculeproperties.html)
-- [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/toxicitypredictor.html)
+- [CanonizerUtil](https://cheminfo.github.io/openchemlib-js/classes/CanonizerUtil.html)
+- [ConformerGenerator](https://cheminfo.github.io/openchemlib-js/classes/ConformerGenerator.html)
+- [DruglikenessPredictor](https://cheminfo.github.io/openchemlib-js/classes/DruglikenessPredictor.html)
+- [DrugScoreCalculator](https://cheminfo.github.io/openchemlib-js/modules/DrugScoreCalculator.html)
+- [ForceFieldMMFF94](https://cheminfo.github.io/openchemlib-js/classes/ForceFieldMMFF94.html)
+- [MoleculeProperties](https://cheminfo.github.io/openchemlib-js/classes/MoleculeProperties.html)
+- [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/ToxicityPredictor.html)
 
 ### Modules present only in full build
 
-- [StructureEditor](https://cheminfo.github.io/openchemlib-js/classes/structureeditor.html)
-- [StructureView](https://cheminfo.github.io/openchemlib-js/modules/structureview.html)
-- [SVGRenderer](https://cheminfo.github.io/openchemlib-js/modules/svgrenderer.html)
+- [StructureEditor](https://cheminfo.github.io/openchemlib-js/classes/StructureEditor.html)
+- [StructureView](https://cheminfo.github.io/openchemlib-js/modules/StructureView.html)
+- [SVGRenderer](https://cheminfo.github.io/openchemlib-js/modules/SVGRenderer.html)
 
 ## Development
 
 To build this project, you need :
 
-- Java JDK >= 8
-- GWT 2.9 ([Download build here](http://www.gwtproject.org/download.html))
-- Node.js ([link](https://nodejs.org/en/download/))
+- Java JDK (Tested with version 17)
+- GWT (Tested with version 2.10, [Download build here](http://www.gwtproject.org/download.html))
+- Node.js (Tested with version 18, [Dowload here](https://nodejs.org/en/download/))
 
 ### Install dependencies
 
-`npm install`
+`npm ci`
 
 ### Configure directories
 
@@ -105,7 +105,7 @@ Copy the required java files from the openchemlib project.
 
 [npm-image]: https://img.shields.io/npm/v/openchemlib.svg
 [npm-url]: https://www.npmjs.com/package/openchemlib
-[ci-image]: https://github.com/cheminfo/openchemlib-js/workflows/Node.js%20CI/badge.svg?branch=master
+[ci-image]: https://github.com/cheminfo/openchemlib-js/workflows/Node.js%20CI/badge.svg?branch=main
 [ci-url]: https://github.com/cheminfo/openchemlib-js/actions?query=workflow%3A%22Node.js+CI%22
 [download-image]: https://img.shields.io/npm/dm/openchemlib.svg
 [download-url]: https://www.npmjs.com/package/openchemlib

package/core.d.ts

@@ -1,5 +1,6 @@
 export * from './minimal';
 export {
+  CanonizerUtil,
   IParameterizedString,
   MoleculeProperties,
   DruglikenessPredictor,
@@ -7,5 +8,5 @@ export {
   ToxicityPredictor,
   IInitializeConformersOptions,
   ConformerGenerator,
-  ForceFieldMMFF94
+  ForceFieldMMFF94,
 } from './types';