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CLI tools to help cheminfo developers


$ npm install -g cheminfo-tools

This will add a new cheminfo command to your system.



Make a browser build using webpack


  • -c, --cwd: directory of the project to build. Default: current working directory
  • -o, --out: directory where to put the build files. Default: dist
  • -n, --out-name: name of the output file. Default: name of npm package or bundle
  • -r, --root: root name of the library. Default: name of npm package (camelCase)
  • -e, --entry: entry point of the library. Default: main field of npm package or index.js
  • -b, --babel: enable babel loader for ES6 features
  • -u, --no-uglify: disable generation of min file and source map
  • --no-source-map: disable generation of source map only
  • -v, --verbose: output warnings if any


Generate and/or publish documentation.
It will be generated in the doc directory.


  • -p, --publish: publish the generated doc to gh-pages


Test, bump and publish a project on npm.
You need to run the command from the root of the project's directory. It is only for npm-only packages. Please use the GRM for browser packages.

Usage: cheminfo publish -o <org> -b <version>

-o and -b are optional values and are determined automaticaly.


cheminfo publish -o cheminfo -b major

This will:

  • Run the tests
  • Bump the version number to the next major
  • Update the history file
  • Publish on npm
  • Add admins from the cheminfo organization to npm owners
  • Create documentation and publish it in gh-pages (optional)
  • Push the changes to GitHub


Generates a basic project structure based on the giving organization. You need to run the command from the root of the project's directory (previously you had to create it and clone it).

Usage: cheminfo generate [options]


  • -u, --url: git url to clone an existing repository


cheminfo generate ml

The generator will prompt for the next fields:

  • Your project name: the package name, without the ml- start for ml.js organization
  • Organization: choose the desired organization, the supported ones are ml and cheminfo-js
  • Your name: your NPM name
  • Your email: your email
  • Your package description: A description to show in NPM
  • Your package version: The package version. The default value is 0.0.1
  • Do you want to install coverage tool?: Add the coveralls badge and scripts. The default value is false
  • Do you want to create a Runkit file example?: Add the example displayed in NPM. The default value is false
  • Run NPM install?: Run npm install after the template generation

When the generator finish there will be the following files:

├── .eslintrc.yml
├── .gitignore
├── .travis.yml
├── package.json
├── runkit.js
├── src
│   └── index.js
└── test
    ├── .eslintrc.yml
    └── test.js