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

• ConformerGenerator

• DruglikenessPredictor

• DrugScoreCalculator

• ForceFieldMMFF94

• MoleculeProperties

• ToxicityPredictor

Modules present only in full build

• StructureEditor

• StructureView

• SVGRenderer

Online demos

• Editor

• Show structures

• SVG

Development

To build this project, you need :

• java >= 1.7

• GWT 2.8 (Download build here)

• Node.js (link)

Install dependencies

npm install

Configure directories

Copy config.default.json to config.json and put the path to the GWT classes on your computer.
If you want to update the java code from openchemlib, provide the path to the openchemlib source.

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