openchemlib
v8.9.0
Published
Manipulate molecules
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13,914
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OpenChemLib JS
JavaScript port of the OpenChemLib Java library.
Installation
npm install openchemlibDocumentation
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.
Modules present in minimal, core and full builds
Modules present only in core and full builds
- CanonizerUtil
- ConformerGenerator
- DruglikenessPredictor
- DrugScoreCalculator
- ForceFieldMMFF94
- MoleculeProperties
- ReactionEncoder
- Reactor
- ToxicityPredictor
- Transformer
Modules present only in full build
Development
To build this project, you need :
- Java JDK (Tested with version 21)
- GWT (Tested with version 2.11, Download build here)
- Node.js (Tested with version 18, Download here)
Install dependencies
npm ci
Configure directories
Copy config.default.json to config.json and put the path to the GWT classes on your computer.
If you want to use a custom JDK installation, set the "jdk" key to be the path to your JDK directory.
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.