Cheminfo tools

CLI tools to help cheminfo developers.

Available tools

cheminfo-build

npm i -D cheminfo-build

Make a browser build using Rollup.

options

• -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: "module" field of npm package, "main" field of npm package, or index.js
• --no-minify: Disable generation of a .min.js file.
• --no-source-map: Disable generation of source maps.

cheminfo-publish

npm i -g cheminfo-publish

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.

• -b, --bump <bump>: kind of version bump (optional, they are determined automatically and you will be prompted)
• -o, --org <org>: organization (optional, will be determined automatically)
• -f, --force: allows to skip some steps
• --no-docs: do not generate and publish documentation
• -h, --help: output usage information
• --migrate: migrate the package publication to GitHub actions. This will push a new branch to GitHub. Do not forget to create a Pull Request from it and immediately merge the PR.

configuration

The following options can be set in the package.json's cheminfo.docs object:

• tsEntry: path to the entry of a TypeScript project. Default is src/index.ts.

example

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 (optional)
• Push the changes to GitHub

License

MIT