Ruby and InChI: The Rino Library

August 17, 2006

Rino is a Ruby libraryfor generating InChI identifiers. Currently, molfile input is supported. The following code illustrates basic usage.

reader = Rino::MolfileReader.new
inchi = reader.read(IO.Read('some_molfile.mol'))

puts "The identifier is: #{inchi}"

Rino was implemented as an extension of the IUPAC InChI library, which is written in C. To keep the extension as simple as possible, Rino's point of entry into the IUPAC library is the inchi_main main method. File input is provided with temporary files that are deleted when a MolfileReader is garbage collected. This has the advantage that all options available to the IUPAC InChI console application are also available from within Rino. For example, activating compressed InChI output can be done by simply appending the option to a MolfileReader's options array.

reader.options << '-Compress'

Rino is available as both a Ruby Gem and as a source package from RubyForge. If you're new to Ruby, the RubyGems package is recommended. After installing RubyGems, Rino can be installed with the following shell command (executed as root):

$ sudo gem install rino

To load Rino, simply execute the following code prior to creating a MolfileReader.

require 'rubygems'
require_gem 'rino'

The use of the Chemruby library in combination with Rino offers some interesting possibilites for chemical infomatics with Ruby.