Ruby Client

The Chemcaster Ruby client offers full access to the Chemcaster RESTful API through a Ruby interface. It can be used together with a variety of Ruby-specific tools such as the Ruby on Rails framework to build rich chemistry applications.

Installation

$ gem sources -a http://gemcutter.org
$ sudo gem install chemcaster

The Ruby Client may also be downloaded as a distribution and accessed via Git repository.

Example Use

Connect to Chemcaster

require 'rubygems'
require 'chemcaster'

service = Chemcaster::Service.connect 'username', 'password'

Because Chemcaster authenticates using SSL, you’ll need to make sure the Ruby HTTP library can find the root SSL certificates on your system. On Debian Linux systems, these files are found in /etc/ssl/certs. This is also the default location used by the Chemcaster Ruby Client.

To override the default SSL certificates path, pass the root_ca option to the connect method:

service = Chemcaster::Service.connect 'username', 'password',
  :root_ca => 'path/to/root_ssl_certs'

More information on Ruby and SSL can be found here:

• Making an HTTPS Web Request
• SSL Certificates and Net::HTTPS
• Verified HTTPS in Ruby

Browse Registries

require 'rubygems'
require 'chemcaster'

service = Chemcaster::Service.connect 'username', 'password'
registries = service.registries
registries.size # => 3
registry = registries[0] # => a lazy-loaded Registry representation

Load a Registry from a Stored URI

Note: No assumptions should be made about Chemcaster URI layout. Once you receive a resource URI, you can expect it to work at any point in the future for random-access. But URI templates are unnecessary when accessing resources.

require 'rubygems'
require 'chemcaster'

Chemcaster::Service.connect 'username', 'password'

link = Chemcaster::Link.new 'name'=> 'not used',
  'uri' => 'https://chemcaster.com/registries/123456',
  'media_type' => 'application/vnd.com.chemcaster.Registry+json'
registry = link.get

Create a Registry

require 'rubygems'
require 'chemcaster'

service = Chemcaster::Service.connect 'username', 'password'
registries = service.registries

registry = registries.create :name => 'CarboBlocks, Inc.'

Change a Registry Name

require 'rubygems'
require 'chemcaster'

service = Chemcaster::Service.connect 'username', 'password'
registry = service.registries[0]
registry.update :name => 'CarboBlocks International, Inc.'

Register a Substance

require 'rubygems'
require 'chemcaster'

service = Chemcaster::Service.connect 'username', 'password'
registry = service.registries[0]

# either read a file or generate the string using other means
molfile = File.read '/path/to/stored/molfile'

registration = registry.registrations.create :templates => [
  {
    :multiplier => 1,
    :serialization => molfile
  }
]

substance = registration.substance

Development

The Chemcaster Ruby client is distributed under the MIT License and hosted on GitHub, which offers source code managment and issue tracking. The Chemcaster Ruby Gem is available from Gemcutter.