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:
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