npm install rdkit
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
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 installnpm 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
# compiles the project and executes testsnpm 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:
You can draw a molecule in the botton module which will generate the 3D model using MMFF force field.
thanks to iwatobipen!
You can also use nodejs:
the current module is available for npm / nodejs:
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.