rdkit

RDKitjs

Port of RDKit to JavaScript using emscripten and WebAssembly.

Installation

npm install rdkit

Usage

TODO

Development

Prerequisites

For now, this library can only be compiled from a Unix system (no Windows). You need to have on your system:

• Node.js 8 or later
• cmake
• make

Emscripten installation & activation

Install emscripten using those instructions: https://kripken.github.io/emscripten-site/docs/getting_started/downloads.html#linux-and-mac-os-x
Do not forget to activate it with ./emsdk activate latest.

Installation of dependencies

npm install
npm run install-deps

This will install all required dependencies (including RDKit itself) and compile the RDKit library files.

Compilation of WebAssembly module

npm run build

Execute tests

# compiles the project and executes tests 
npm run test
 
# executes tests without compiling (faster if compilation was already done) 
npm run test-only

Want to try it without compilation ? It's already possible

Thers is a first example in the visualizer project there:

https://www.cheminfo.org/Chemistry/Cheminformatics/RDKit_demo/index.html

You can draw a molecule in the botton module which will generate the 3D model using MMFF force field.

another example of javascript can be found there:
https://iwatobipen.wordpress.com/2015/05/21/rdkit-in-javascript/
thanks to iwatobipen!
source code: https://github.com/iwatobipen/rdkit_javascript

You can also use nodejs:
the current module is available for npm / nodejs:
https://www.npmjs.com/package/rdkit

Current stability status

This project is not stable and still under heavy development.

Feature requests / help / missing RDKit functions

If you want to contribute or need RDKit functions not already mapped please add a comment in the issues of this project.