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MinimalLib

README.md

IMPORTANT NOTE:

The NPM release process has now moved to the official repository of rdkit-js.

The official rdkit-js repository will now be the centralized place for everything built "on top of" the core RDKit MinimalLib source code (this repository). Please read this for more context.

RDKit MinimalLib

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Table of contents

Introduction

The idea of the MinimalLib is to allow the RDKit to be used from JavaScript so that we can add chemical capabilities to web applications.

This initial set of functionality does not cover all of RDKit's functionality, but it is intended to be directly useful.

Install

The most popular way of installing the MinimalLib is with NPM.

npm i @rdkit/rdkit
# yarn add @rdkit/rdkit

To build the MinimalLib manually, refer to this section.

Usage

Using the RDKit package assets

Option 1: Use the npm package distribution files

Once you have the RDKit package installed in your node modules, copy the following distribution files anywhere in your deployed assets.

  • node_modules/@rdkit/rdkit/dist/RDKit_minimal.js
  • node_modules/@rdkit/rdkit/dist/RDKit_minimal.wasm

NOTE: Both files must be copied at the same location in your deployed assets for the library to work properly.

Option 2: Use the remote distribution files from unpkg.com

  • https://unpkg.com/@rdkit/rdkit/dist/RDKit_minimal.js
  • https://unpkg.com/@rdkit/rdkit/dist/RDKit_minimal.wasm

Option 3: Build your own distribution files

For this method, refer to Building the MinimalLib.

Running RDKit in your JavaScript code

To use RDKit, load the javascript file and instantiate the wasm module inside the head tag of your index.html, before you run your application code:

<head>
    <!-- ...other files and HTML tags... -->
    <!-- Load the RDKit JS file -->
    <script src="https://unpkg.com/@rdkit/rdkit/Code/MinimalLib/dist/RDKit_minimal.js"></script>

    <!-- Instantiate the WASM module. The inline script below could live elsewhere inside your application code. -->
    <script>
        window.initRDKitModule()
            .then(function(RDKit) {
                console.log("RDKit version: " + RDKit.version());
                window.RDKit = RDKit;
                /**
                 * The RDKit module is now loaded.
                 * You can use it anywhere.
                 */
            })
            .catch(() => {
                // handle loading errors here...
            });
    </script>
    <!-- ...your application code goes here... -->
</head>

Live demos

If you are using the MinimalLib for the first time, see the getting started examples at https://www.rdkitjs.com/ .

All live demos

Building the MinimalLib

Building from Github

Make sure you are at the root of the MinimalLib, and run the following script:

scripts/build_rdkitjs.sh <RDKit git release tag name>
# Example: scripts/build_rdkitjs.sh Release_2025_03_2

This command will take several minutes to complete, and will default to using the master branch if no version is provided. Also, checkout the build_rdkitjs.sh file to see how things are tied together.

Building from the local source tree

Make sure you are at the root of the MinimalLib, and run the following script:

GET_SRC=copy_from_local scripts/build_rdkitjs.sh

This command will take several minutes to complete, and will use the local source tree

Using the RDKit package assets

Once you have verified that the distribution files have been properly added in Code/MinimalLib/dist, refer to the Using the RDKit package assets section for the next steps.