openchemlib
Version:
Manipulate molecules
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# OpenChemLib JS
[![NPM version][npm-image]][npm-url]
[![npm download][download-image]][download-url]
[![license][license-image]][license-url]
[](https://www.zenodo.org/badge/latestdoi/23346814)
JavaScript port of the [OpenChemLib](https://github.com/actelion/openchemlib) Java library.
## Installation
```console
npm install openchemlib
```
## Documentation
- [Generated API documentation](https://cheminfo.github.io/openchemlib-js/)
- [Web examples](https://openchemlib-js.pages.dev)
## Development
To build this project, you need:
- Java JDK (Tested with version 21)
- GWT (Tested with version 2.12.2, [Download build here](http://www.gwtproject.org/download.html))
- Node.js (Tested with version 22, [Download here](https://nodejs.org/en/download/))
### Install dependencies
```console
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 <scriptName>`.
To pass additional options, use `npm run <scriptName> -- --option`.
#### build-java
Compile and export the Java API.
#### copy-openchemlib
Copy the required java files from the openchemlib project.
## License
[BSD-3-Clause](./LICENSE)
[npm-image]: https://img.shields.io/npm/v/openchemlib.svg
[npm-url]: https://www.npmjs.com/package/openchemlib
[download-image]: https://img.shields.io/npm/dm/openchemlib.svg
[download-url]: https://www.npmjs.com/package/openchemlib
[license-image]: https://img.shields.io/npm/l/openchemlib.svg
[license-url]: https://github.com/cheminfo/openchemlib-js/blob/main/LICENSE