openchemlib v8.9.0

OpenChemLib JS

JavaScript port of the OpenChemLib Java library.

Installation

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

Modules present in minimal, core and full builds

• Molecule
• Reaction
• RingCollection
• SDFileParser
• SSSearcher
• SSSearcherWithIndex
• Util

Modules present only in core and full builds

• CanonizerUtil
• ConformerGenerator
• DruglikenessPredictor
• DrugScoreCalculator
• ForceFieldMMFF94
• MoleculeProperties
• ReactionEncoder
• Reactor
• ToxicityPredictor
• Transformer

Modules present only in full build

• StructureEditor
• StructureView
• SVGRenderer

Development

To build this project, you need :

• Java JDK (Tested with version 21)
• GWT (Tested with version 2.11, Download build here)
• Node.js (Tested with version 18, Download here)

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 <scriptName>.
To pass an options, use npm run <scriptName> -- --option.

Options:

• -m name: only process module "name"
• -v: verbose output

compile:min / compile:pretty

Execute the GWT compiler.

export

Transform the GWT compiled files to JavaScript modules.

build:min / build:pretty

Compile and export.

copy:openchemlib

Copy the required java files from the openchemlib project.

License

BSD-3-Clause