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e87dc6ee0f
* Consolidate MinimalLib Dockerfiles to avoid code duplication Remove Dockerfile_legacy_browsers since IE11 is not used anymore * add project name to docker-compose YAML files * add projectName to azure pipelines DockerCompose section * updated scripts/build_rdkit.js and Dockerfiles to enable end-to-end builds * changes in response to review * - remove unused docker-compose file - update azure-pipelines.yml * fix service dependency * CI build should copy_from_local * docs update, make it work for local builds, minimize git clone * - changes in response to review - added an option to build from the local source tree to scripts/build_rdkitjs.sh --------- Co-authored-by: ptosco <paolo.tosco@novartis.com> Co-authored-by: greg landrum <greg.landrum@gmail.com>
132 lines
5.4 KiB
Markdown
132 lines
5.4 KiB
Markdown
**IMPORTANT NOTE**:
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The NPM release process has now moved to the official repository of [rdkit-js](https://github.com/rdkit/rdkit-js).
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The official [rdkit-js](https://github.com/rdkit/rdkit-js) repository will now be the centralized place for everything built "on top of" the core RDKit MinimalLib source code ([this repository](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib)). Please read [this](https://github.com/rdkit/rdkit-js#introduction) for more context.
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# RDKit MinimalLib <!-- omit in toc -->
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[](https://dev.azure.com/rdkit-js/rdkit-js/_build/latest?definitionId=1&branchName=master)
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[](https://github.com/rdkit/rdkit-js/blob/master/LICENSE)
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[](https://zenodo.org/badge/latestdoi/10009991)
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[](https://www.npmjs.com/package/@rdkit/rdkit)
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[](https://www.npmjs.com/package/@rdkit/rdkit)
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[](https://www.npmjs.com/package/@rdkit/rdkit)
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[](https://www.npmjs.com/package/@rdkit/rdkit)
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[](https://www.npmjs.com/package/@rdkit/rdkit)
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## Table of contents <!-- omit in toc -->
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- [Introduction](#introduction)
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- [Install](#install)
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- [Usage](#usage)
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- [Live demos](#live-demos)
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- [Building the MinimalLib](#building-the-minimallib)
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## Introduction
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The idea of the MinimalLib is to allow the [RDKit](https://github.com/rdkit/rdkit) to be used from JavaScript so that we can add chemical capabilities to web applications.
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This initial set of functionality does not cover all of RDKit's functionality, but it is intended to be directly useful.
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## Install
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The most popular way of installing the MinimalLib is with NPM.
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```bash
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npm i @rdkit/rdkit
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# yarn add @rdkit/rdkit
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```
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To build the MinimalLib manually, refer to [this section](#building-the-minimallib).
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## Usage
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### Using the RDKit package assets
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#### Option 1: Use the npm package distribution files
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Once you have the RDKit package installed in your node modules, copy the following distribution files anywhere in your deployed assets.
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- `node_modules/@rdkit/rdkit/dist/RDKit_minimal.js`
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- `node_modules/@rdkit/rdkit/dist/RDKit_minimal.wasm`
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**NOTE: Both files must be copied at the same location in your deployed assets for the library to work properly.**
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#### Option 2: Use the remote distribution files from [unpkg.com](https://unpkg.com/)
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- `https://unpkg.com/@rdkit/rdkit/dist/RDKit_minimal.js`
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- `https://unpkg.com/@rdkit/rdkit/dist/RDKit_minimal.wasm`
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#### Option 3: Build your own distribution files
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For this method, refer to [Building the MinimalLib](#building-the-minimallib).
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### Running RDKit in your JavaScript code
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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:
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```html
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<head>
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<!-- ...other files and HTML tags... -->
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<!-- Load the RDKit JS file -->
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<script src="https://unpkg.com/@rdkit/rdkit/Code/MinimalLib/dist/RDKit_minimal.js"></script>
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<!-- Instantiate the WASM module. The inline script below could live elsewhere inside your application code. -->
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<script>
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window.initRDKitModule()
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.then(function(RDKit) {
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console.log("RDKit version: " + RDKit.version());
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window.RDKit = RDKit;
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/**
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* The RDKit module is now loaded.
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* You can use it anywhere.
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*/
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})
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.catch(() => {
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// handle loading errors here...
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});
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</script>
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<!-- ...your application code goes here... -->
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</head>
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```
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## Live demos
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If you are using the MinimalLib for the first time, see the getting started examples at https://www.rdkitjs.com/ .
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### All live demos
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- RDKit.js website: https://www.rdkitjs.com/
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- RDKit.js usage with React.js: https://react.rdkitjs.com/
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- Legacy examples #1: https://unpkg.com/@rdkit/rdkit/dist/GettingStartedInJS.html
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- Legacy examples #2: https://unpkg.com/@rdkit/rdkit/dist/demo.html
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## Building the MinimalLib
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### Building from Github
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Make sure you are at the root of the [MinimalLib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib), and run the following script:
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```bash
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scripts/build_rdkitjs.sh <RDKit git release tag name>
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# Example: scripts/build_rdkitjs.sh Release_2025_03_2
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```
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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.
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### Building from the local source tree
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Make sure you are at the root of the [MinimalLib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib), and run the following script:
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```bash
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GET_SRC=copy_from_local scripts/build_rdkitjs.sh
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```
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This command will take several minutes to complete, and will use the local source tree
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### Using the RDKit package assets
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Once you have verified that the distribution files have been properly added in `Code/MinimalLib/dist`, refer to the [Using the RDKit package assets](#using-the-rdkit-package-assets) section for the next steps.
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