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openchemlib

v9.18.2

Published

a month ago

Manipulate molecules

Downloads

26,287

0High
0Medium
0Low

chemistry molecule molfile SMILES

OpenChemLib JS

JavaScript port of the OpenChemLib Java library.

Installation

npm install openchemlib

Documentation

Development

To build this project, you need:

Java JDK (Tested with version 21)
GWT (Tested with version 2.12.2, Download build here)
Node.js (Tested with version 22, 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 additional options, use npm run <scriptName> -- --option.

build-java

Compile and export the Java API.

copy-openchemlib

Copy the required java files from the openchemlib project.

License