=RCDK - The Ruby Interface for the Chemistry Development Kit (CDK) - Next Generation
This is a reuptake of Rich's RCDK,adapted for CDK 1.2.2
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' gem 'rcdk' require 'rcdk/util'
mol = RCDK::Util::Lang.read_smiles 'c1ccccc1'
puts mol.getAtomCount # =>6
==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-ng
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: http://cdk.sf.net
-Structure-CDK-ng, licensed under the LGPL
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