refactured for redis key-value database, passes initial tests

11 files changed, 4517 insertions, 233 deletions

diff --git a/Rakefile b/Rakefile
index 642cd30..16f597f 100644
--- a/Rakefile
+++ b/Rakefile
@@ -1,20 +1,7 @@
 require 'rubygems'
 require 'rake'
+require 'tasks/redis'
+require 'tasks/opentox'
 
-@gems = "sinatra emk-sinatra-url-for builder datamapper json_pure do_sqlite3 opentox-ruby-api-wrapper"
-
-desc "Install required gems"
-task :install do
-	puts `sudo gem install #{@gems}`
-end
-
-desc "Update required gems"
-task :update do
-	puts `sudo gem update #{@gems}`
-end
-
-desc "Run tests"
-task :test do
-	load 'test.rb'
-end
+@gems = "sinatra emk-sinatra-url-for builder opentox-ruby-api-wrapper"
 
diff --git a/application.rb b/application.rb
index 45fee4f..2742218 100644
--- a/application.rb
+++ b/application.rb
@@ -1,201 +1,139 @@
-## SETUP
-[ 'rubygems', 'sinatra', 'sinatra/url_for', 'dm-core', 'dm-more', 'builder', 'opentox-ruby-api-wrapper' ].each do |lib|
-	require lib
+# SETUP
+[ 'rubygems', 'redis', 'opentox-ruby-api-wrapper' ].each do |lib|
+  require lib
 end
 
-## MODELS
-
-class Dataset
-	include DataMapper::Resource
-	property :id, Serial
-	property :name, String
-	property :finished, Boolean, :default => false
-	has n, :associations
+case ENV['RACK_ENV']
+when 'production'
+  @@redis = Redis.new :db => 0
+when 'development'
+  @@redis = Redis.new :db => 1
+when 'test'
+  @@redis = Redis.new :db => 2
+  @@redis.flush_db
 end
 
-class Association
-	include DataMapper::Resource
-	property :id, Serial
-	property :compound_uri, String, :size => 255
-	property :feature_uri, String, :size => 255
-	belongs_to :dataset
-end
+set :default_content, :yaml
 
-sqlite = "#{File.expand_path(File.dirname(__FILE__))}/#{Sinatra::Base.environment}.sqlite3"
-DataMapper.setup(:default, "sqlite3:///#{sqlite}")
-DataMapper::Logger.new(STDOUT, 0)
+helpers do
 
-unless FileTest.exists?("#{sqlite}")
-	[Dataset, Association].each do |model|
-		model.auto_migrate!
+	def not_found?
+		halt 404, "Dataset \"#{params[:name]}\" not found." unless @@redis.set_member? "datasets", sanitize_key(params[:name])
 	end
-end
 
-## REST API
+	def sanitize_key(k)
+		k.gsub(/\s|\n/,'_')
+	end
 
-get '/?' do
-	Dataset.all.collect{ |d| url_for("/", :full) + d.id.to_s }.join("\n")
-end
+	def name(uri)
+		URI.decode File.basename(uri)
+	end
 
-get '/:id' do
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	halt 202, dataset.to_yaml  unless dataset.finished
-	dataset.to_yaml
-=begin
-	builder do |xml|
-		xml.instruct!
-		xml.dataset do
-			xml.uri url_for("/", :full) + dataset.id.to_s
-			xml.name dataset.name
-			dataset.associations.each do |a|
-				xml.association do
-					xml.compound_uri a.compound_uri
-					xml.feature_uri a.feature_uri
-				end
-			end
-		end
+	def uri(name)
+		uri = url_for("/", :full) + URI.escape(URI.unescape(name)) # avoid escaping escaped names
 	end
-=end
-end
 
-get '/:id/name' do
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	dataset.name
-end
+	def	add_feature(name, record)
+		compound = record[0]
+		feature = record[1] 
+		@@redis.set_add name + '::compounds', compound
+		@@redis.set_add name + '::features', name + '::' + feature
+		@@redis.set_add compound, name + '::' + feature
+		@@redis.set_add feature, compound
+	end
 
-get '/:id/compounds' do
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	dataset.associations.collect{ |a| a.compound_uri }.uniq.join("\n")
-end
+	def delete_dataset(name)
+		# stale features/compounds under compound and name::feature ??
+		@@redis.delete name + '::compounds'
+		@@redis.delete name + '::features'
+		@@redis.set_delete "datasets", name
+	end
 
-get '/:id/features' do
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	dataset.associations.collect{ |a| a.feature_uri }.uniq.join("\n")
 end
 
-get '/:id/features/compounds' do
-
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
+## REST API
 
-	features = {}
-	dataset.associations.each do |a|
-		if features[a.feature_uri]
-			features[a.feature_uri] << a.compound_uri
-		else
-			features[a.feature_uri] = [a.compound_uri]
-		end
-	end
-	features.to_yaml
-
-=begin
-	builder do |xml|
-		xml.instruct!
-		xml.dataset do
-			features.each do |feature,compounds|
-				xml.feature do
-					xml.uri feature
-					compounds.each do |c|
-						xml.compound_uri c
-					end
-				end
-			end
-		end
-	end
-=end
+get '/?' do
+	@@redis.set_members("datasets").collect{|d| uri(d)}.join("\n")
 end
 
-get '/:id/compounds/features' do
+get '/:name' do
+  not_found?
+  @dataset = {:uri => uri(params[:name]), :name => params[:name]}
+  respond_to do |format|
+    format.yaml { @dataset.to_yaml }
+    format.xml {  builder :dataset }
+  end
+end
 
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	compounds = {}
-	dataset.associations.each do |a|
-		if compounds[a.compound_uri]
-			compounds[a.compound_uri] << a.feature_uri
-		else
-			compounds[a.compound_uri] = [a.feature_uri]
-		end
-	end
-	compounds.to_yaml
-=begin
-	builder do |xml|
-		xml.instruct!
-		xml.dataset do
-			compounds.each do |compound,features|
-				xml.compound do
-					xml.uri compound
-					features.each do |f|
-						xml.feature_uri f
-					end
-				end
-			end
-		end
-	end
-=end
+get '/:name/name' do
+  not_found?
+  URI.decode(params[:name])
 end
 
-get '/:id/compound/*/features' do 
-	compound_uri = params[:splat].first
-	Association.all(:dataset_id => params[:id], :compound_uri => compound_uri).collect { |a| a.feature_uri }.uniq.join("\n")
+get '/:name/compounds' do
+  not_found?
+  @@redis.set_members(URI.encode(params[:name]) + "::compounds").join("\n")
 end
 
-get '/:id/feature/*/compounds' do 
-	feature_uri = params[:splat].first
-	Association.all(:dataset_id => params[:id], :feature_uri => feature_uri).collect { |a| a.compound_uri }.uniq.join("\n")
+get '/:name/features' do
+  not_found?
+  @@redis.set_members(URI.encode(params[:name]) + "::features").join("\n")
 end
 
-post '/?' do
-	#protected!
-	dataset = Dataset.create :name => params[:name]
-
-	if params[:file]
-		Spork.spork do
-			File.open(params[:file][:tempfile].path).each_line do |line|
-				record = line.chomp.split(/,\s*/)
-				compound = OpenTox::Compound.new :smiles => record[0]
-				feature = OpenTox::Feature.new :name => params[:name], :values => { 'classification' => record[1] }
-				Association.create(:compound_uri => compound.uri, :feature_uri => feature.uri, :dataset_id => dataset.id)
-			end
-			dataset.update_attributes(:finished => true)
-		end
+get '/:name/:type/*/*/intersection' do
+  # CHECK/TEST
+  @@redis.set_intersect(params[:splat][0], params[:splat][1], URI.encode(params[:name]) + '/' + params[:type]).join("\n")
+end
 
-=begin
-	elsif params[:data]
-		puts params[:data]
-		dataset = Dataset.create :name => params[:name]
-		#Spork.spork do
-			YAML.load(params[:data]).each do |record|
-				compound = OpenTox::Compound.new :uri => record[0]
-				feature = OpenTox::Feature.new :uri => record[1] 
-				puts compound + "\t" , feature
-				Association.create(:compound_uri => compound.uri, :feature_uri => feature.uri, :dataset_id => dataset.id)
-			end
-			dataset.update_attributes(:finished => true)
-		#end
-=end
-	end
-	url_for("/", :full) + dataset.id.to_s
+get '/:name/:type/*/*/union' do
+  # CHECK/TEST
+  @@redis.set_union(params[:splat][0], params[:splat][1], URI.encode(params[:name]) + '/' + params[:type]).join("\n")
 end
 
-put '/:id/?' do
-	#protected!
-	pass if params[:finished]
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	compound_uri =  params[:compound_uri]
-	feature_uri = params[:feature_uri] 
-	Association.create(:compound_uri => compound_uri.to_s, :feature_uri => feature_uri.to_s, :dataset_id => dataset.id)
-	url_for("/", :full) + dataset.id.to_s
+get '/:name/*/features' do 
+  compound = URI.encode(params[:splat].first, /[^#{URI::PATTERN::UNRESERVED}]/)
+  @@redis.set_intersect(params[:name] + '::features', compound ).join("\n")
+  @@redis.set_intersect(params[:name] + '::features', compound ).join("\n")
 end
 
-put '/:id/?' do
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	dataset.update_attributes(:finished => true) if params[:finished] == 'true'
+get '/:name/*/compounds' do 
+  feature = params[:splat].first
+  @@redis.set_intersect(feature, params[:name] + '::compounds').join("\n")
 end
 
-delete '/:id/?' do
-	# dangerous, because other datasets might refer to it
-	#protected!
-	halt 404, "Dataset #{params[:id]} not found." unless dataset = Dataset.get(params[:id])
-	dataset.associations.each { |a| a.destroy }
-	dataset.destroy
-	"Successfully deleted dataset #{params[:id]}."
+post '/?' do
+  #protected!
+	name = sanitize_key params[:name]
+  halt 403, "Dataset \"#{name}\" exists - please choose another name." if @@redis.set_member?("datasets", name)
+
+  @@redis.set_add "datasets", name
+
+  if params[:file]
+		File.open(params[:file][:tempfile].path).each_line do |line|
+			record = line.chomp.split(/,\s*/)
+			add_feature(name, record)
+		end
+  end
+	uri name 
+end
+
+put '/:name/?' do
+  #protected!
+  pass if params[:finished]
+  not_found?
+	name = sanitize_key params[:name]
+  compound =  params[:compound]
+  feature = sanitize_key params[:feature] 
+	add_feature(name, [compound,feature])
+  name + " sucessfully updated."
+end
+
+delete '/:name/?' do
+  # dangerous, because other datasets might refer to it
+  #protected!
+  not_found?
+  name = sanitize_key params[:name]
+	delete_dataset(name)
+  "Successfully deleted dataset \"#{name}\"."
 end
diff --git a/config.ru b/config.ru
index 85e510e..961b2d8 100644
--- a/config.ru
+++ b/config.ru
@@ -1,12 +1,23 @@
 require 'rubygems'
 require 'sinatra'
 require 'application.rb'
+require 'rack'
+require 'rack/contrib'
 
-if ENV["RACK_ENV"] == 'production'
-	FileUtils.mkdir_p 'log' unless File.exists?('log')
-	log = File.new("log/sinatra.log", "a")
-	$stdout.reopen(log)
-	$stderr.reopen(log)
-end
+FileUtils.mkdir_p 'log' unless File.exists?('log')
+log = File.new("log/#{ENV["RACK_ENV"]}.log", "a")
+$stdout.reopen(log)
+$stderr.reopen(log)
  
+if ENV['RACK_ENV'] == 'production'
+	use Rack::MailExceptions do |mail|
+		mail.to 'helma@in-silico.ch'
+		mail.subject '[ERROR] %s'
+	end 
+else
+  use Rack::Reloader 
+  use Rack::ShowExceptions
+end
+
 run Sinatra::Application
+
diff --git a/tasks/redis.rb b/tasks/redis.rb
new file mode 100644
index 0000000..ed317d3
--- /dev/null
+++ b/tasks/redis.rb
@@ -0,0 +1,125 @@
+# Inspired by rabbitmq.rake the Redbox project at http://github.com/rick/redbox/tree/master
+require 'fileutils'
+require 'open-uri'
+
+class RedisRunner
+  
+  def self.redisdir
+    "/tmp/redis/"
+  end
+  
+  def self.redisconfdir
+    '/etc/redis.conf'
+  end
+
+  def self.dtach_socket
+    '/tmp/redis.dtach'
+  end
+
+  # Just check for existance of dtach socket
+  def self.running?
+    File.exists? dtach_socket
+  end
+  
+  def self.start
+    puts 'Detach with Ctrl+\  Re-attach with rake redis:attach'
+    sleep 3
+    exec "dtach -A #{dtach_socket} redis-server #{redisconfdir}"
+  end
+  
+  def self.attach
+    exec "dtach -a #{dtach_socket}"
+  end
+  
+  def self.stop
+    sh 'echo "SHUTDOWN" | nc localhost 6379'
+  end
+
+end
+
+namespace :redis do
+  
+  desc 'About redis'
+  task :about do
+    puts "\nSee http://code.google.com/p/redis/ for information about redis.\n\n"
+  end
+  
+  desc 'Start redis'
+  task :start do
+    RedisRunner.start
+  end
+  
+  desc 'Stop redis'
+  task :stop do
+    RedisRunner.stop
+  end
+  
+  desc 'Restart redis'
+  task :restart do
+    RedisRunner.stop
+    RedisRunner.start
+  end
+
+  desc 'Attach to redis dtach socket'
+  task :attach do
+    RedisRunner.attach
+  end
+  
+  desc 'Install the lastest verison of Redis from Github (requires git, duh)'
+  task :install => [:about, :download, :make] do
+    %w(redis-benchmark redis-cli redis-server).each do |bin|
+      sh "sudo cp /tmp/redis/#{bin} /usr/bin/"
+    end
+
+    puts "Installed redis-benchmark, redis-cli and redis-server to /usr/bin/"
+        
+    unless File.exists?('/etc/redis.conf')
+      sh 'sudo cp /tmp/redis/redis.conf /etc/'
+      puts "Installed redis.conf to /etc/ \n You should look at this file!"
+    end  
+  end
+  
+  task :make do
+    sh "cd #{RedisRunner.redisdir} && make clean"
+    sh "cd #{RedisRunner.redisdir} && make"
+  end
+  
+  desc "Download package"
+  task :download do
+    sh 'rm -rf /tmp/redis/' if File.exists?("#{RedisRunner.redisdir}/.svn")
+    sh 'git clone git://github.com/antirez/redis.git /tmp/redis' unless File.exists?(RedisRunner.redisdir)
+    sh "cd #{RedisRunner.redisdir} && git pull" if File.exists?("#{RedisRunner.redisdir}/.git")
+  end    
+
+end
+
+namespace :dtach do
+  
+  desc 'About dtach'
+  task :about do
+    puts "\nSee http://dtach.sourceforge.net/ for information about dtach.\n\n"
+  end
+  
+  desc 'Install dtach 0.8 from source'
+  task :install => [:about] do
+    
+    Dir.chdir('/tmp/')
+    unless File.exists?('/tmp/dtach-0.8.tar.gz')
+      require 'net/http'
+      
+      url = 'http://downloads.sourceforge.net/project/dtach/dtach/0.8/dtach-0.8.tar.gz'
+      open('/tmp/dtach-0.8.tar.gz', 'wb') do |file| file.write(open(url).read) end
+    end
+
+    unless File.directory?('/tmp/dtach-0.8')    
+      system('tar xzf dtach-0.8.tar.gz')
+    end
+    
+    Dir.chdir('/tmp/dtach-0.8/')
+    sh 'cd /tmp/dtach-0.8/ && ./configure && make'    
+    sh 'sudo cp /tmp/dtach-0.8/dtach /usr/bin/'
+    
+    puts 'Dtach successfully installed to /usr/bin.'
+  end
+end
+  
diff --git a/test.rb b/test.rb
deleted file mode 100644
index 2a0252f..0000000
--- a/test.rb
+++ /dev/null
@@ -1,44 +0,0 @@
-ENV['RACK_ENV'] = 'test'
-require 'application'
-require 'test/unit'
-require 'rack/test'
-
-
-class DatasetsTest < Test::Unit::TestCase
-  include Rack::Test::Methods
-
-  def app
-    Sinatra::Application
-  end
-
-	def test_index
-		get '/'
-		assert last_response.ok?
-	end
-
-	def test_create_dataset
-		#authorize "api", API_KEY
-		post '/', :name => "Test dataset"
-		assert last_response.ok?
-		assert_equal "http://example.org/1", last_response.body.chomp
-	end
-
-	def test_create_dataset_and_insert_data
-		#authorize "api", API_KEY
-		post '/', :name => "Test dataset"
-		post '/1', :compound_uri => "test_compound_uri", :feature_uri => "test_feature_uri"
-		get '/1'
-		assert last_response.ok?
-    assert last_response.body.include?('Test dataset')
-    assert last_response.body.include?('test_compound_uri')
-    assert last_response.body.include?('test_feature_uri')
-	end
-
-=begin
-	def test_unauthorized_create
-		post '/', :name => "Test dataset"
-		assert !last_response.ok?
-	end
-=end
-
-end
diff --git a/test/hamster_carcinogenicity.csv b/test/hamster_carcinogenicity.csv
new file mode 100644
index 0000000..009808f
--- /dev/null
+++ b/test/hamster_carcinogenicity.csv
@@ -0,0 +1,85 @@
+CC=O,true

+C12C3=C(C=CC=C3)CC1=CC(=CC=2)NC(C)=O,true

+O=C(N)\C(C2=CC=CO2)=C/C1=CC=C([N+]([O-])=O)O1,true

+C1(N=CNN=1)N,false

+Br(=O)(=O)[O-].[K+],true

+[Cl-].[Cd+2].[Cl-],false

+O=S(=O)([O-])[O-].[Cd+2],false

+ClC1=CC(=NC(=N1)SCC(=O)O)NC2=CC=CC(=C2C)C,false

+ClCOC,true

+C=C(Cl)C=C,false

+Clc1ccc(cc1)c2ccc(COC(C)(C)C(O)=O)cc2,false

+O=C1OC2=C(C=CC=C2)C=C1,false

+ClC(=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)Cl,true

+ClC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)(Cl)Cl,false

+C=CCN(CC=C)N=O,true

+Cl\C2=C(/Cl)C3(Cl)C1C4CC(C1C2(Cl)C3(Cl)Cl)C5OC45,false

+O=C(N(C)C)Cl,true

+CN(C)N,true

+N(NC)C.[H]Cl.[H]Cl,true

+CCO,false

+O=C(N(CC)N=O)NCCO,true

+O=C(N(CC)N=O)NCC(=O)C,true

+C=O,false

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NNC=O,true

+O=CC1=CC=CO1,false

+OCC1CO1,true

+O=C2C1=C(OC)C=C(OC)C(Cl)=C1O[C@]32C(OC)=CC(C[C@@](C)3[H])=O,false

+ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,true

+NN,true

+OS(=O)(=O)O.NN,true

+CC(=O)N(O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,true

+OCCNN,false

+O=C(C1=CC=NC=C1)NN,false

+OC(=O)C1=CC=NC=C1,false

+O=C(NC1=CC=CC(=C1)Cl)OC(C)C,false

+O=C(NC1=CC=CC=C1)OC(C)C,false

+[O-]C(C)=O.[O-]C(C)=O.[Pb+2].[OH-].[OH-].[Pb+2].[OH-].[OH-].[Pb+2],false

+CN(C)CCN(CC2=CC=CS2)C1=NC=CC=C1.Cl,false

+NC1=C2C(=NC(=N1)N)N=CC(=N2)CN(C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C,false

+CN(N)C=O,true

+O=C(C(=C)C)OC,false

+CNN,true

+O=C(C1=CC=CN=C1)CCCN(N=O)C,false

+CC1=CC(=O)NC(=S)N1,true

+CC(C(O)=O)(OC1=CC=C(C=C1)C2CCCC3=C2C=CC=C3)C,false

+O=N[O-].[Na+],false

+[O-][N+](C1=CC=C(C2=CSC(NC(C)=O)=N2)O1)=O,true

+[O-][N+](=O)C1=CC=C(O1)C2=CSC(=N2)NC=O,true

+O=[N+](C1=CC=C2C3=C1C=CC=C3CC2)[O-],false

+N(CC(CO)O)(CC(O)C)N=O,true

+N(CC(CO)O)(CC(C)=O)N=O,true

+N(CC(CO)O)(CCO)N=O,false

+O=C(C)CN(N=O)CCO,true

+C1C(N(C(CN1N=O)C)C)C,true

+N(CC(C)=O)(CC=C)N=O,true

+N(CC(CO)O)(C)N=O,true

+O=NN1CCOCC1,true

+N1C=CC=C(C=1)C2N(N=O)CCC2,true

+C1=CC=C(C=[N+]1[O-])C2CCCN2N=O,false

+O=NN1CCCCC1,true

+O=NN1CCCC1,true

+O=C(N(CC(C)=O)N=O)NCCCl,true

+N(C(=O)N)(N=O)CC(C)=O,true

+C1(CCN=C=S)=CC=CC=C1,false

+O=C1C(C2=CC=CC=C2)(C(=O)NC(=O)N1)CC,false

+C1=C2C(=CC=C1NC3=CC=CC=C3)C=CC=C2,false

+O=C1N2C(C3=C(C=CC=C3)CC2)CN(C1)C(=O)C4CCCCC4,false

+C1(=CC(=C(O)C=C1)O)C(O)=O,false

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+O=NN1CCC1,true

+F[B-](F)(F)F.[Na+],false

diff --git a/test/kazius.csv b/test/kazius.csv
new file mode 100644
index 0000000..c1e8999
--- /dev/null
+++ b/test/kazius.csv
@@ -0,0 +1,4069 @@
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+CC(=O)OCC12CCC(=CC1OC3C(O)C(OC(C)=O)C2(C)C34CO4)C,false
+CC4CC3OC1C(O)C(OC(C)=O)C(C)(C12CO2)C3(CO)C(=O)C4=O,false
+CC4CC3OC1C(O)C(O)C(C)(C12CO2)C3(CO)C(=O)C4=O,false
+NC1=NN=C(S1)S,false
+ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl,false
+ClC1=CC3=C(C=C1)N2C=NNC2=CN=C3C4=CC=CC=C4,false
+C=CC1CC2CC1C=C2,false
+ClC3=C(Cl)C4(Cl)C2C1CC(C=C1)C2C3(Cl)C4(Cl)Cl,false
+CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,false
+OC2CC(O)(CC(OC(=O)C=CC1=CC(=C(C=C1)O)O)C2O)C(O)=O,false
+CN(C=NC=NC1=C(C=C(C=C1)C)C)C2=C(C=C(C=C2)C)C,false
+NC3=NC(=C2N=C(O)[N](C1OC(CO)C(O)C1O)C2=N3)O,false
+CC1(CO)C(O)CCC2(C)C1CCC3CC4CC23CCC4(O)CO,false
+CNC(=N)N[N+]([O-])=O,false
+CC(=O)OC4(CCC5C3C=C(Cl)C2=CC(=O)C1CC1C2(C)C3CCC45C)C(C)=O,false
+CC12CCC(CC1)C(C)(C)O2,false
+CC12CCCC(C)(C1CCC34CC(=C)C(O)(CCC23)C4)C(O)=O,false
+CNC3=C1CC(=O)C(=CC=C1C2=C(C(=C(C=C2CC3)OC)OC)OC)OC,false
+CC34CC(O)C1C(CCC2=CC(=O)C=CC12C)C3CCC4(O)C(O)C=O,false
+CC34CCC1C(CCC2=C1C=CC(=C2)O)C3CC(O)C4O,false
+CC34CCC1C(CCC2=C1C=CC(=C2)O)C3CCC4O,false
+CC2=CN(C1CC(O)C(CO)O1)C(=O)NC2=O,false
+OC1=NC(=C(C=N1)F)O,false
+CC(=O)OC3(CCC4C2CCC1=C(CCC(=O)C1)C2CCC34C)C#C,false
+CC1CCC6(OC1)OC5CC4C3CC=C2CC(O)CCC2(C)C3CCC4(C)C5C6C,false
+CC4CC3OC1C(O)CC(C)(C12CO2)C3(CO)C(=O)C4=O,false
+OC3=C(C=C2C1C4=C(OCC1(CC2=C3)O)C(=C(O)C=C4)O)O,false
+COC1=C(C(=CC(=C1)C3C2C(COC2=O)C(O)C5=C3C=C4OCOC4=C5)OC)OC,false
+CC2OC=C1C(=O)C(C(O)=O)C(=O)C(=C1C2C)C,false
+NC2=C1C(=NN=C(C1=CC=C2)O)O,false
+CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,false
+CN1CCCC1C2=CN=CC=C2,false
+OCC1OC(CC1O)N2C=C(I)C(=O)NC2=O,false
+CC(C)C12CC1C(C)C(=O)C2,false
+CC(N)(CC1=CC(=C(C=C1)O)O)C(O)=O,false
+CC1=NC(=NC(=C1)O)S,false
+CC34CCC1C(CCC2=C1C=CC(=C2)O)C3CCC4(O)C#C,false
+CC(=O)C3CCC4C2CC=C1CC(=O)CCC1(C)C2CCC34C,false
+NC2=C1N=C[N](C1=NC=N2)C3OC(CO)C(O)C3O,false
+OC(=O)CCCCC1SCC2NC(=O)NC12,false
+NS(=O)(=O)C1=C(C=C2C(=C1)S(NC=N2)(=O)=O)Cl,false
+SC2=NC1=CC=CC=C1[NH]2,false
+OCC1OC(CC1O)N2C=C(Br)C(=O)NC2=O,false
+NC2=NC1=NC=C(N=C1C(=N2)O)CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O,false
+CC1=C(N=C(N=C1)S)O,false
+CC=CC(=O)OC2CC3OC1=CC(C)C(=O)CC1(C)C2(C)C34CO4,false
+CC(C)CCCC(C)C1CCC2C(CCCC12C)=CC=C3CC(O)CCC3=C,false
+NC(CC1=CC=CC=C1)C(O)=O,false
+CC34CCC1C(CC=C2CC(=O)CCC12)C3CCC4(O)C#C,false
+CC(=O)OC3(CCC4C2CC(=C1CC(=O)CCC1(C)C2CCC34C)C)C(C)=O,false
+CC14C(O)C=CC5(OC1=O)C2CCC3(O)CC2(CC3=C)C(C45)C(O)=O,false
+C2C=CC3C1CC(C=C1)C23,false
+CC1=CCC2CC1C2(C)C,false
+CC6CCC5C(C)C3C(CC4C2CC=C1CC(O)CCC1(C)C2CCC34C)N5C6,false
+CC(CCC(O)=O)C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CC(O)C34C,false
+[O-][N+](=O)OC1COC2C(COC12)O[N+]([O-])=O,false
+CC2=CCCC(=C)C1CC(C)(C)C1CC2,false
+CC1=C(N=C(N=N1)O)O,false
+OCC1OC(CC1O)N2C=CC(=O)NC2=O,false
+NC2=C1N=C[N](C1=NC=N2)C3CC(O)C(CO)O3,false
+CCCC(=O)OCC,false
+CC(=O)C1=CC=NC=C1,false
+ClC1=NC(=CC=C1)Cl,false
+CC(O)CO,false
+CC(C)CO,false
+CC1CCC(=O)C1=O,false
+CC1=CC(=O)OC2=C1C=CC(=C2)O,false
+CCN(CC)C1=CC=CC=C1,false
+CCCCOC(=O)C(C)=C,false
+CN(C)C(=O)OC1=C[N+](=CC=C1)C,false
+CCC(CO)NCCNC(CC)CO,false
+CC12CCC(CC1O2)C=C,false
+NC2=C1C=CC=CC1=CC=C2O,false
+CN1CCC(C1)CN3C2=C(C=CC=C2)SC4=C3C=CC=C4,false
+CCCCCC(=O)OC3(CCC4C2CCC1=C(CCC(=O)C1)C2CCC34C)C(C)=O,false
+O=C1NS(=O)(=O)C2=C1C=CC=C2,false
+OC2=C(C=C1C=C(C=CC1=C2)S(O)(=O)=O)S(O)(=O)=O,false
+NC1=CC=CC=C1,false
+COC1=C(C4=C(C=C1Cl)C3(C(C25SSC(C(N2C3N4C)=O)(C)N(C5=O)C)O)O)OC,false
+CCCCCCCCCCCCOS(O)(=O)=O,false
+OC(=O)CC1=C(C=CC=C1)NC2=C(C=CC=C2Cl)Cl,false
+NC2=C1N=C[N](C1=NC(=N2)O)C3OC(CO)C(O)C3O,false
+COC1=C(C(=CC(=C1)CC2NCCC3=C2C=C(C(=C3)O)O)OC)OC,false
+OC(=O)C2=NN(C1=CC=C(C=C1)S(O)(=O)=O)C(=O)C2N=NC3=CC=C(C=C3)S(O)(=O)=O,false
+CN(C)C4C3C(O)C2C(C(=O)C1=C(C=CC=C1O)C2(C)O)C(=O)C3(O)C(=O)C(C(N)=O)C4=O,false
+CCNC1=NC(=NC(=N1)O)NC(C)C,false
+ON1CN(Cl)CN(Cl)C1,false
+C[N+]1(C)CCOCC1,false
+ClC1=CC=C(C=C1)COC(C[N]2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,false
+O[N]1N=NC2=CC=CC=C12,false
+CN2CCN=C(C1=CC=CC=C1)C3=C2C=CC(=C3)Cl,false
+CC(CCC(O)=O)C3CCC4C2CCC1CC(=O)CCC1(C)C2CC(=O)C34C,false
+NC(CSCC1=CC=CC=C1)C(O)=O,false
+CCNC(=O)CCC(N)C(O)=O,false
+CCC3CN2CCC1=C(C=C(C(=C1)OC)OC)C2CC3CC4NCCC5=C4C=C(C(=C5)OC)OC,false
+NC1=CC(=C(C=C1)Cl)C(F)(F)F,false
+CCN(CC)CCCN(C2CC1=C(C=CC=C1)C2)C3=CC=CC=C3,false
+OC1C(O)C(OC1COP(O)(O)=O)N2C=CC(=O)NC2=O,false
+NCCC1=C[NH]C2=CC=CC=C12,false
+CCCC(=O)NC1=CC(=C(C=C1)OCC(O)CNC(C)C)C(C)=O,false
+FC1=CC=C(C=C1)CCl,false
+CCCC(=O)NC2=C1N=C[N](C1=NC=N2)C4OC3COP(O)(=O)OC3C4OC(=O)CCC,false
+FC1=CN=CC=C1,false
+CCCCCCC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,false
+OCC1OC(C(O)C1O)[N]3C=NC4=C(NCC2=CC=C(C=C2)[N+]([O-])=O)N=CN=C34,false
+OCC1OC(CC1O)N2C=C(C=O)C(=O)NC2=O,false
+OC1C(O)C(OC1COP(O)(O)=O)[N]2C=NC3=C(O)N=CN=C23,false
+OC2=C1C=CC=CC1=NC=N2,false
+CCC5=C(CC1NCCC2=C1C=C(C(=C2)OC)OC)CC3N(CCC4=C3C=C(C(=C4)OC)OC)C5,false
+CC(C)C3=CC2=CCC1C(C)(CCCC1(C)C(O)=O)C2CC3,false
+OC1=CC2=C(C=C1)C4(C3=C(O2)C=C(O)C=C3)OC(=O)C5=C4C=CC=C5,false
+OC2=CC(=C1C=C(O)C(=[O+]C1=C2)C3=CC(=C(C(=C3)O)O)O)O,false
+CCCCCCC(O)CC=CCCCCCCCC(O)=O,false
+C[N+]1=CC(=CC=C1)C(O)=O,false
+OC(=O)C1=C(C=CC=C1)O,false
+NC2=NC1=CC=C(C=C1[NH]2)Cl,false
+CCCOC(C(=O)OC1CCN(C)CC1)(C2=CC=CC=C2)C3=CC=CC=C3,false
+NC3=NC(=C2N=C[N](C1OC(COP(O)(O)=O)C(O)C1O)C2=N3)O,false
+CNC(=O)OC1=CC2=C(C=C1)N(C)C3N(C)CCC23C,false
+CC(C)CCCC(C)C3CCC4C2CC=C1CCCCC1(C)C2CCC34C,false
+CC4CC2(C)C(CCC3C1CCC(O)C1(C)CCC23)CC4=O,false
+CC1=C(C(=C(C=N1)CO)CO)O,false
+CC1=CC(=C(C=C1)N=NC3=C2C=CC=CC2=CC(=C3O)C(O)=O)S(O)(=O)=O,false
+CN,false
+CC1=C(C(=CC=C1)OCC(O)CNC(C)(C)C)C,false
+CN[N+]([O-])=O,false
+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,false
+CC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CN)C(O)=O,false
+CC1=NCCC2=C1[NH]C3=CC(=CC=C23)O,false
+CC(C)CCCC(C)C3CCC4C2CC=C1CC(CCC1(C)C2CCC34C)OC(C)=O,false
+CNCC(O)C1=CC(=CC=C1)O,false
+NC1=NC=N[NH]1,false
+NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2,false
+NC(CC1=CC(=C(C=C1)O)[N+]([O-])=O)C(O)=O,false
+COC1=CC=C(C=C1)CN(CCN(C)C)C2=NC=CC=N2,false
+CN(C)C4C3CC2C(C(=O)C1=C(C=CC=C1O)C2(C)O)C(=O)C3(O)C(=O)C(C(N)=O)C4=O,false
+COC1=CC=C2C(=CC1=O)C(CCC3=C2C(=C(C(=C3)OC)OC)OC)NC(C)=O,false
+CN1C2CC(CC1C3OC23)OC(=O)C(CO)C4=CC=CC=C4,false
+CNC(C=[N+](O)[O-])=NCCSCC1=CC=C(O1)CN(C)C,false
+OCC1OC(C(O)C1O)N2C=CC(=N)NC2=O,false
+OC1=NC(=NC=N1)O,false
+CC2(C)C1CCC(C1)C2=C,false
+CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,false
+OCC1=CC(C(O)C1O)N2C=CC(=N)NC2=O,false
+O=C1NC(=S)NC(=O)C1C(=O)NC2=CC=CC=C2,false
diff --git a/test/test.rb b/test/test.rb
new file mode 100644
index 0000000..dacc9d5
--- /dev/null
+++ b/test/test.rb
@@ -0,0 +1,84 @@
+require 'application'
+require 'test/unit'
+require 'rack/test'
+
+set :environment, :test
+@@redis.flush_db
+
+class DatasetsTest < Test::Unit::TestCase
+  include Rack::Test::Methods
+
+  def app
+    Sinatra::Application
+  end
+
+	def test_index
+		get '/'
+		assert last_response.ok?
+	end
+
+	def test_create_dataset
+		post '/', :name => "Test dataset"
+		assert last_response.ok?
+		uri = last_response.body.chomp
+		assert_equal "http://example.org/Test_dataset", uri
+		get uri
+		assert last_response.ok?
+		delete "/Test_dataset"
+		assert last_response.ok?
+		get "/Test_dataset"
+		assert !last_response.ok?
+	end
+
+	def test_create_dataset_and_insert_data
+		usmiles = OpenTox::Compound.new(:smiles => '[O-][N+](=O)C/C=C\C(=O)Cc1cc(C#N)ccc1').uid
+		puts usmiles
+		name = "Test dataset"
+		post '/', :name => name
+		assert last_response.ok?
+		uri = last_response.body.chomp
+		get uri
+		assert last_response.ok?
+    assert last_response.body.include?("Test_dataset")
+		put uri, :compound => usmiles, :feature => "true"
+		assert last_response.ok?
+		get uri + '/compounds'
+		assert last_response.ok?
+    assert last_response.body.include?(usmiles)
+		get uri + '/features'
+		assert last_response.ok?
+    assert last_response.body.include?("true")
+		get uri + '/' + usmiles + '/features'
+		puts last_response.body
+		assert last_response.ok?
+    assert last_response.body.include?("true")
+		delete uri
+		assert last_response.ok?
+		get "/Test_dataset"
+		assert !last_response.ok?
+	end
+
+	def test_create_dataset_from_csv
+		post '/', :name => "Hamster Carcinogenicity", :file => Rack::Test::UploadedFile.new(File.join(File.dirname(__FILE__), "hamster_carcinogenicity.csv"))
+		uri = last_response.body
+		get uri
+		assert last_response.ok?
+		get uri + '/compounds'
+		assert last_response.ok?
+	end
+
+	def test_create_large_dataset_from_csv
+		post '/', :name => "Salmonella Mutagenicity", :file => Rack::Test::UploadedFile.new(File.join(File.dirname(__FILE__), "kazius.csv"))
+		uri = last_response.body
+		get uri
+		assert last_response.ok?
+	end
+
+=begin
+	def test_unauthorized_create
+		post '/', :name => "Test dataset"
+		assert !last_response.ok?
+	end
+=end
+
+end
diff --git a/views/compound.xml.builder b/views/compound.xml.builder
new file mode 100644
index 0000000..b4f6cfa
--- /dev/null
+++ b/views/compound.xml.builder
@@ -0,0 +1,11 @@
+xml.instruct!
+xml.dataset do
+	@compounds.each do |compound,features|
+		xml.compound do
+			xml.uri compound
+			features.each do |f|
+				xml.feature_uri f
+			end
+		end
+	end
+end
diff --git a/views/dataset.xml.builder b/views/dataset.xml.builder
new file mode 100644
index 0000000..f540d24
--- /dev/null
+++ b/views/dataset.xml.builder
@@ -0,0 +1,7 @@
+xml.instruct!
+xml.dataset do
+	xml.uri url_for("/", :full) + @dataset.id.to_s
+	xml.name @dataset.name
+	xml.finished @dataset.finished
+end
+
diff --git a/views/feature.xml.builder b/views/feature.xml.builder
new file mode 100644
index 0000000..f9d9881
--- /dev/null
+++ b/views/feature.xml.builder
@@ -0,0 +1,11 @@
+xml.instruct!
+xml.dataset do
+	@features.each do |feature,compounds|
+		xml.feature do
+			xml.uri feature
+			compounds.each do |c|
+				xml.compound_uri c
+			end
+		end
+	end
+end