sklemm / rcdk-ng
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Description: fork of Rich Apodaca's Ruby CDK
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Clone URL: git://github.com/sklemm/rcdk-ng.git
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file LICENSE Tue May 05 08:45:13 -0700 2009 clone from rcdk-0.3.0 [sklemm]
file README Tue May 05 14:36:42 -0700 2009 changed README [sklemm]
file Rakefile Tue Sep 15 04:03:31 -0700 2009 bump version to 0.6.5 [sklemm]
directory java/ Sat Aug 01 09:18:23 -0700 2009 update to CDK-1.2.3 with JChemPaint Primary Sup... [sklemm]
directory lib/ Tue Sep 15 04:01:34 -0700 2009 add a set_title method [sklemm]
directory nbproject/ Sat Nov 21 14:17:36 -0800 2009 remove package, still try to get rid of the lar... [sklemm]
directory test/ Sat Nov 21 13:55:36 -0800 2009 remove the test compounds from the repo, it jus... [sklemm]
README
=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