Homebrew Cheminformatics

Cheminformatics formulae for the Homebrew package manager.

Some cheminformatics toolkits are notoriously hard to build from scratch, so I put together these Homebrew formulae to make things easier.

If you don’t already have homebrew, installation is simple:

/usr/bin/ruby -e "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/master/install)"

Then you can install anything you want using brew install.

To get the cheminformatics formulae, you first need to “tap” the repository:

brew tap mcs07/cheminformatics

Then simply use brew install:

brew install inchi
brew install opsin
brew install indigo
brew install rdkit
brew install osra