openchemlib 7.4.1 → 7.5.0

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (9) hide show
  1. package/README.md +20 -18
  2. package/core.d.ts +2 -1
  3. package/dist/openchemlib-core.js +142 -140
  4. package/dist/openchemlib-full.js +153 -152
  5. package/dist/openchemlib-full.pretty.js +7104 -5243
  6. package/dist/openchemlib-minimal.js +5 -5
  7. package/minimal.d.ts +1 -1
  8. package/package.json +7 -6
  9. package/types.d.ts +150 -111
package/README.md CHANGED
@@ -3,6 +3,7 @@
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  [![NPM version][npm-image]][npm-url]
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  [![build status][ci-image]][ci-url]
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  [![npm download][download-image]][download-url]
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+ [![DOI](https://www.zenodo.org/badge/23346814.svg)](https://www.zenodo.org/badge/latestdoi/23346814)
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  JavaScript port of the [OpenChemLib](https://github.com/actelion/openchemlib) Java library.
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@@ -27,32 +28,33 @@ if bundle size matters and prediction functionalities are not needed.
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  The `full` build (`require('openchemlib/full')`) build is the largest build.
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  It contains a structure viewer and a structure editor for browser applications.
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- - [TypeDoc home page](https://cheminfo.github.io/openchemlib-js/globals.html)
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+ - [TypeDoc home page](https://cheminfo.github.io/openchemlib-js/index.html)
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  ### Modules present in minimal, core and full builds
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- - [Molecule](https://cheminfo.github.io/openchemlib-js/classes/molecule.html)
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- - [Reaction](https://cheminfo.github.io/openchemlib-js/classes/reaction.html)
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- - [RingCollection](https://cheminfo.github.io/openchemlib-js/classes/ringcollection.html)
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- - [SDFileParser](https://cheminfo.github.io/openchemlib-js/classes/sdfileparser.html)
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- - [SSSearcher](https://cheminfo.github.io/openchemlib-js/classes/sssearcher.html)
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- - [SSSearcherWithIndex](https://cheminfo.github.io/openchemlib-js/classes/sssearcherwithindex.html)
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- - [Util](https://cheminfo.github.io/openchemlib-js/modules/util.html)
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+ - [Molecule](https://cheminfo.github.io/openchemlib-js/classes/Molecule.html)
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+ - [Reaction](https://cheminfo.github.io/openchemlib-js/classes/Reaction.html)
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+ - [RingCollection](https://cheminfo.github.io/openchemlib-js/classes/RingCollection.html)
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+ - [SDFileParser](https://cheminfo.github.io/openchemlib-js/classes/SDFileParser.html)
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+ - [SSSearcher](https://cheminfo.github.io/openchemlib-js/classes/SSSearcher.html)
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+ - [SSSearcherWithIndex](https://cheminfo.github.io/openchemlib-js/classes/SSSearcherWithIndex.html)
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+ - [Util](https://cheminfo.github.io/openchemlib-js/modules/Util.html)
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  ### Modules present only in core and full builds
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- - [ConformerGenerator](https://cheminfo.github.io/openchemlib-js/classes/conformergenerator.html)
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- - [DruglikenessPredictor](https://cheminfo.github.io/openchemlib-js/classes/druglikenesspredictor.html)
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- - [DrugScoreCalculator](https://cheminfo.github.io/openchemlib-js/modules/drugscorecalculator.html)
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- - [ForceFieldMMFF94](https://cheminfo.github.io/openchemlib-js/classes/forcefieldmmff94.html)
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- - [MoleculeProperties](https://cheminfo.github.io/openchemlib-js/classes/moleculeproperties.html)
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- - [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/toxicitypredictor.html)
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+ - [CanonizerUtil](https://cheminfo.github.io/openchemlib-js/classes/CanonizerUtil.html)
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+ - [ConformerGenerator](https://cheminfo.github.io/openchemlib-js/classes/ConformerGenerator.html)
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+ - [DruglikenessPredictor](https://cheminfo.github.io/openchemlib-js/classes/DruglikenessPredictor.html)
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+ - [DrugScoreCalculator](https://cheminfo.github.io/openchemlib-js/modules/DrugScoreCalculator.html)
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+ - [ForceFieldMMFF94](https://cheminfo.github.io/openchemlib-js/classes/ForceFieldMMFF94.html)
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+ - [MoleculeProperties](https://cheminfo.github.io/openchemlib-js/classes/MoleculeProperties.html)
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+ - [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/ToxicityPredictor.html)
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  ### Modules present only in full build
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- - [StructureEditor](https://cheminfo.github.io/openchemlib-js/classes/structureeditor.html)
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- - [StructureView](https://cheminfo.github.io/openchemlib-js/modules/structureview.html)
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- - [SVGRenderer](https://cheminfo.github.io/openchemlib-js/modules/svgrenderer.html)
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+ - [StructureEditor](https://cheminfo.github.io/openchemlib-js/classes/StructureEditor.html)
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+ - [StructureView](https://cheminfo.github.io/openchemlib-js/modules/StructureView.html)
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+ - [SVGRenderer](https://cheminfo.github.io/openchemlib-js/modules/SVGRenderer.html)
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  ## Development
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@@ -103,7 +105,7 @@ Copy the required java files from the openchemlib project.
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  [npm-image]: https://img.shields.io/npm/v/openchemlib.svg
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  [npm-url]: https://www.npmjs.com/package/openchemlib
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- [ci-image]: https://github.com/cheminfo/openchemlib-js/workflows/Node.js%20CI/badge.svg?branch=master
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+ [ci-image]: https://github.com/cheminfo/openchemlib-js/workflows/Node.js%20CI/badge.svg?branch=main
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  [ci-url]: https://github.com/cheminfo/openchemlib-js/actions?query=workflow%3A%22Node.js+CI%22
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  [download-image]: https://img.shields.io/npm/dm/openchemlib.svg
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  [download-url]: https://www.npmjs.com/package/openchemlib
package/core.d.ts CHANGED
@@ -1,5 +1,6 @@
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  export * from './minimal';
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  export {
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+ CanonizerUtil,
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  IParameterizedString,
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  MoleculeProperties,
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  DruglikenessPredictor,
@@ -7,5 +8,5 @@ export {
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  ToxicityPredictor,
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  IInitializeConformersOptions,
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  ConformerGenerator,
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- ForceFieldMMFF94
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+ ForceFieldMMFF94,
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  } from './types';