Maintained by Zakodium
[![NPM version][npm-image]][npm-url] [![build status][ci-image]][ci-url] [![npm download][download-image]][download-url] [](https://www.zenodo.org/badge/latestdoi/23346814) ## Installation ```console npm install openchemlib ``` ## Documentation This library is available in three different builds: `minimal`, `core` and `full`. Each larger build contains all functionalities from the smaller ones. The `core` build is the one that you get when you `require('openchemlib')`. It contains all functionalities that can be used in Node.js. The `minimal` (`require('openchemlib/minimal')`) build is a smaller one (~ half the size of `core`) that is meant to be used in a browser application 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/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) ### Modules present only in core and full builds - [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) - [ReactionEncoder](https://cheminfo.github.io/openchemlib-js/classes/ReactionEncoder.html) - [Reactor](https://cheminfo.github.io/openchemlib-js/classes/Reactor.html) - [ToxicityPredictor](https://cheminfo.github.io/openchemlib-js/classes/ToxicityPredictor.html) - [Transformer](https://cheminfo.github.io/openchemlib-js/classes/Transformer.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) ## Development To build this project, you need : - Java JDK (Tested with version 21) - GWT (Tested with version 2.12.1, [Download build here](http://www.gwtproject.org/download.html)) - Node.js (Tested with version 22, [Download here](https://nodejs.org/en/download/)) ### Install dependencies `npm ci` ### Configure directories Copy `config.default.json` to `config.json` and put the path to the GWT classes on your computer. If you want to use a custom JDK installation, set the "jdk" key to be the path to your JDK directory. ### npm scripts To run one of the scripts, use `npm run