Dana Klassen dklassen
dklassen
/ gist:4635210
Created
January 25, 2013 15:23
Jruby example of using the Chemistry Development Kit (CDK) to parse smiles strings into a canonical format
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| # Jruby example using the chemistry development kit(CDK) to parse smiles strings into a | |
| # canonical format | |
| # author : Dana klassen | |
| require 'rubygems' | |
| include Java | |
| # $CLASSPATH << File.join(File.expand_path(File.dirname(__FILE__)),"lib") | |
| Dir.glob(File.join(File.expand_path(File.dirname(__FILE__)),"lib/*.jar")) { |file| require file } | |
| import 'org.openscience.cdk.smiles.SmilesParser' |
NewerOlder