RCDK - The Ruby Interface for the Chemistry Development Kit (CDK)

RCDK makes it possible to use the Chemistry Development Kit (CDK) from Ruby. CDK is a Java library for chemical informatics.

Typical Usage

  require 'rubygems'
  require_gem 'rcdk'
  require 'rcdk/util'

  mol = RCDK::Util::Lang.read_smiles 'c1ccccc1'

  puts mol.getAtomCount # =>6

Downloading

Both a RubyGems installation package and a full source package can be obtained from:

rubyforge.org/projects/rcdk

Requirements

RCDK was developed with Ruby 1.8.4. Earlier versions of Ruby may also be compatible. Ruby Java Bridge is used to interface to the Java Virtual Machine.

Installing

The RubyGems package can be installed using the following command (as root):

gem install rcdk

This command will optionally install Ruby Java Bridge, if it hasn‘t been installed yet.

License

RCDK is distributed under the GNU LGPL version 2.1 (see ‘LICENSE’). It contains bytecode from the following sources:

-Chemistry Development Kit (CDK), licensed under the LGPL: cdk.sf.net

-OPSIN, licensed under the Artistic License: sourceforge.net/projects/oscar3-chem/

-Structure-CDK, licensed under the LGPL: sf.net/projects/structure

Contact

Blog: depth-first.com Email: r_apodaca at users dot sf dot net