opentox-ruby 0.0.1
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- data/LICENSE +674 -0
- data/README.rdoc +23 -0
- data/Rakefile +87 -0
- data/VERSION +1 -0
- data/bin/opentox-install-debian.sh +105 -0
- data/bin/opentox-install-ubuntu.sh +375 -0
- data/lib/algorithm.rb +82 -0
- data/lib/compound.rb +128 -0
- data/lib/config/config_ru.rb +51 -0
- data/lib/dataset.rb +226 -0
- data/lib/environment.rb +77 -0
- data/lib/helper.rb +26 -0
- data/lib/model.rb +143 -0
- data/lib/opentox.owl +809 -0
- data/lib/overwrite.rb +14 -0
- data/lib/rest_client_wrapper.rb +168 -0
- data/lib/spork.rb +83 -0
- data/lib/task.rb +176 -0
- data/lib/templates/config.yaml +41 -0
- data/lib/validation.rb +20 -0
- metadata +437 -0
data/lib/environment.rb
ADDED
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require "ot-logger"
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# set default environment
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ENV['RACK_ENV'] = 'production' unless ENV['RACK_ENV']
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# load/setup configuration
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basedir = File.join(ENV['HOME'], ".opentox")
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config_dir = File.join(basedir, "config")
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config_file = File.join(config_dir, "#{ENV['RACK_ENV']}.yaml")
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user_file = File.join(config_dir, "users.yaml")
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TMP_DIR = File.join(basedir, "tmp")
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LOG_DIR = File.join(basedir, "log")
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if File.exist?(config_file)
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@@config = YAML.load_file(config_file)
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raise "could not load config, config file: "+config_file.to_s unless @@config
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else
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FileUtils.mkdir_p TMP_DIR
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FileUtils.mkdir_p LOG_DIR
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FileUtils.mkdir_p config_dir
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FileUtils.cp(File.join(File.dirname(__FILE__), 'templates/config.yaml'), config_file)
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puts "Please edit #{config_file} and restart your application."
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exit
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end
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# database
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if @@config[:database]
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['dm-core', 'dm-serializer', 'dm-timestamps', 'dm-types', 'dm-migrations', 'dm-validations' ].each{|lib| require lib }
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case @@config[:database][:adapter]
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when /sqlite/i
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db_dir = File.join(basedir, "db")
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FileUtils.mkdir_p db_dir
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DataMapper::setup(:default, "sqlite3://#{db_dir}/opentox.sqlite3")
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else
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DataMapper.setup(:default, {
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:adapter => @@config[:database][:adapter],
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:database => @@config[:database][:database],
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:username => @@config[:database][:username],
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:password => @@config[:database][:password],
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:host => @@config[:database][:host]})
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end
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end
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# load mail settings for error messages
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load File.join config_dir,"mail.rb" if File.exists?(File.join config_dir,"mail.rb")
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logfile = "#{LOG_DIR}/#{ENV["RACK_ENV"]}.log"
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#LOGGER = MyLogger.new(logfile,'daily') # daily rotation
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LOGGER = MyLogger.new(logfile) # no rotation
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LOGGER.formatter = Logger::Formatter.new #this is neccessary to restore the formating in case active-record is loaded
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if @@config[:logger] and @@config[:logger] == "debug"
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LOGGER.level = Logger::DEBUG
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else
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LOGGER.level = Logger::WARN
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end
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if File.exist?(user_file)
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@@users = YAML.load_file(user_file)
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else
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FileUtils.cp(File.join(File.dirname(__FILE__), 'templates/users.yaml'), user_file)
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puts "Please edit #{user_file} and restart your application."
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exit
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end
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begin
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0 < @@users[:users].keys.length
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rescue
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raise "Please edit #{user_file} and restart your application. Create at least one user with password."
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end
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# Regular expressions for parsing classification data
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TRUE_REGEXP = /^(true|active|1|1.0)$/i
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FALSE_REGEXP = /^(false|inactive|0|0.0)$/i
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# Task durations
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DEFAULT_TASK_MAX_DURATION = 3600
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EXTERNAL_TASK_MAX_DURATION = 3600
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data/lib/helper.rb
ADDED
@@ -0,0 +1,26 @@
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helpers do
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# Authentification
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def protected!
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response['WWW-Authenticate'] = %(Basic realm="Testing HTTP Auth") and \
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throw(:halt, [401, "Not authorized\n"]) and \
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return unless authorized?
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end
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def authorized?
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@auth ||= Rack::Auth::Basic::Request.new(request.env)
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@auth.provided? && @auth.basic? && @auth.credentials && @auth.credentials == ['api', API_KEY]
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end
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=begin
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def xml(object)
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builder do |xml|
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xml.instruct!
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object.to_xml
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end
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end
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=end
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end
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data/lib/model.rb
ADDED
@@ -0,0 +1,143 @@
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module OpenTox
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module Model
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class Generic
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MODEL_ATTRIBS = [:uri, :title, :creator, :date, :format, :predictedVariables, :independentVariables, :dependentVariables, :trainingDataset, :algorithm]
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MODEL_ATTRIBS.each{ |a| attr_accessor(a) }
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def self.find(uri)
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owl = OpenTox::Owl.from_uri(uri, "Model")
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return self.new(owl)
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end
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def self.to_rdf(model)
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owl = OpenTox::Owl.create 'Model', model.uri
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(MODEL_ATTRIBS - [:uri]).each do |a|
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owl.set(a.to_s,model.send(a.to_s))
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end
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owl.rdf
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end
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protected
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def initialize(owl)
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MODEL_ATTRIBS.each do |a|
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self.send("#{a.to_s}=".to_sym, owl.get(a.to_s)) unless a==:uri
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end
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@uri = owl.uri
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if ENV['RACK_ENV'] =~ /test|debug/
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begin
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raise "uri invalid" unless Utils.is_uri?(@uri)
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raise "no predicted variables" unless @predictedVariables and @predictedVariables.size>0
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rescue => ex
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RestClientWrapper.raise_uri_error "invalid model: '"+ex.message+"'\n"+self.to_yaml+"\n",@uri.to_s
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end
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LOGGER.warn "model has no dependent variable" unless @dependentVariables and @dependentVariables.size>0
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LOGGER.warn "model has no algorithm" unless @algorithm and @algorithm.size>0
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LOGGER.warn "model has no indenpendent variables" unless @independentVariables
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end
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end
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end
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class PredictionModel < Generic
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def self.build( algorithm_uri, algorithm_params )
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LOGGER.debug "Build model, algorithm_uri:"+algorithm_uri.to_s+", algorithm_parms: "+algorithm_params.inspect.to_s
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uri = OpenTox::RestClientWrapper.post(algorithm_uri,algorithm_params).to_s
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LOGGER.debug "Build model done: "+uri.to_s
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RestClientWrapper.raise_uri_error("Invalid build model result: '"+uri.to_s+"'", algorithm_uri, algorithm_params ) unless Utils.model_uri?(uri)
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return PredictionModel.find(uri)
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end
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def predict_dataset( dataset_uri )
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LOGGER.debug "Predict dataset: "+dataset_uri.to_s+" with model "+@uri.to_s
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uri = RestClientWrapper.post(@uri, {:accept => "text/uri-list", :dataset_uri=>dataset_uri})
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RestClientWrapper.raise_uri_error("Prediciton result no dataset uri: "+uri.to_s, @uri, {:dataset_uri=>dataset_uri} ) unless Utils.dataset_uri?(uri)
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uri
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end
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def classification?
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#HACK replace with request to ontology server
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if @title =~ /(?i)classification/
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return true
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elsif @title =~ /(?i)regression/
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return false
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elsif @uri =~/ntua/ and @title =~ /mlr/
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return false
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elsif @uri =~/tu-muenchen/ and @title =~ /regression|M5P|GaussP/
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return false
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elsif @uri =~/ambit2/ and @title =~ /pKa/ || @title =~ /Regression|Caco/
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return false
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elsif @uri =~/majority/
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return (@uri =~ /class/) != nil
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else
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raise "unknown model, uri:'"+@uri.to_s+"' title:'"+@title.to_s+"'"
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end
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end
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end
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class Lazar < Generic
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attr_accessor :feature_dataset_uri, :effects, :activities, :p_values, :fingerprints, :features
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def initialize
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@source = "http://github.com/helma/opentox-model"
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@algorithm = File.join(@@config[:services]["opentox-algorithm"],"lazar")
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#@independent_variables = File.join(@@config[:services]["opentox-algorithm"],"fminer#BBRC_representative")
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@features = []
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@effects = {}
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@activities = {}
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@p_values = {}
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@fingerprints = {}
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end
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def save
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@features.uniq!
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resource = RestClient::Resource.new(@@config[:services]["opentox-model"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0])
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resource.post(self.to_yaml, :content_type => "application/x-yaml").chomp.to_s
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end
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def self.find_all
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RestClientWrapper.get(@@config[:services]["opentox-model"]).chomp.split("\n")
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end
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def self.predict(compound_uri,model_uri)
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#RestClientWrapper.post(model_uri,{:compound_uri => compound_uri, :accept => 'application/x-yaml'})
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`curl -X POST -d 'compound_uri=#{compound_uri}' -H 'Accept:application/x-yaml' #{model_uri}`
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end
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end
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class PropertyLazar < Generic
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attr_accessor :feature_dataset_uri, :properties, :features, :activities#, :effects, :p_values
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def initialize
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@source = "http://github.com/helma/opentox-model"
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@algorithm = File.join(@@config[:services]["opentox-algorithm"],"property_lazar")
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#@independent_variables = File.join(@@config[:services]["opentox-algorithm"],"fminer#BBRC_representative")
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@features = []
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#@effects = {}
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@activities = {}
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#@p_values = {}
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@properties = {}
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end
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def save
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@features.uniq!
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resource = RestClient::Resource.new(@@config[:services]["opentox-model"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0])
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resource.post(self.to_yaml, :content_type => "application/x-yaml").chomp.to_s
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end
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def self.find_all
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RestClientWrapper.get(@@config[:services]["opentox-model"]).chomp.split("\n")
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end
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def self.predict(compound_uri,model_uri)
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#RestClientWrapper.post(model_uri,{:compound_uri => compound_uri, :accept => 'application/x-yaml'})
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`curl -X POST -d 'compound_uri=#{compound_uri}' -H 'Accept:application/x-yaml' #{model_uri}`
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end
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end
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end
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end
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data/lib/opentox.owl
ADDED
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<?xml version="1.0"?>
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<rdf:RDF
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xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#"
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xmlns:protege="http://protege.stanford.edu/plugins/owl/protege#"
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xmlns:xsp="http://www.owl-ontologies.com/2005/08/07/xsp.owl#"
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xmlns:ot="http://www.opentox.org/api/1.1#"
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xmlns:owl="http://www.w3.org/2002/07/owl#"
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xmlns:dc="http://purl.org/dc/elements/1.1/"
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xmlns:p1="http://purl.org/dc/elements/1.1/#"
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xmlns:owl2xml="http://www.w3.org/2006/12/owl2-xml#"
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xmlns:xsd="http://www.w3.org/2001/XMLSchema#"
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xmlns:swrl="http://www.w3.org/2003/11/swrl#"
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xmlns:swrlb="http://www.w3.org/2003/11/swrlb#"
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xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#"
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xml:base="http://www.opentox.org/api/1.1">
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<owl:Ontology rdf:about="">
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<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>http://opentox.org/dev/apis/api-1.1</dc:identifier>
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<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>2009-11-22</dc:date>
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<dc:contributor rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>martin.guetlein@gmail.com</dc:contributor>
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<dc:contributor rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>jeliazkova.nina@gmail.com</dc:contributor>
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<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>OpenTox resource ontology</rdfs:comment>
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<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>OpenTox API</dc:title>
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<dc:creator rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>OpenTox</dc:creator>
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</owl:Ontology>
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<owl:Class rdf:ID="Dataset">
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<dc:description rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:description>
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<rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>http://opentox.org/dev/apis/api-1.1/dataset</rdfs:seeAlso>
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<dc:creator rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:creator>
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<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>/dataset/{datasetid}</dc:identifier>
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<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:date>
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<dc:source rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>Original source of the dataset</dc:source>
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<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:title>
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<dc:publisher rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:publisher>
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<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>Provides access to chemical compounds and their features (e.g. structural, physical-chemical, biological, toxicological properties)</rdfs:comment>
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<owl:disjointWith>
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<owl:Class rdf:ID="Feature"/>
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</owl:disjointWith>
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<owl:disjointWith>
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<owl:Class rdf:ID="Parameter"/>
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</owl:disjointWith>
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<dc:contributor rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:contributor>
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<rdfs:subClassOf>
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<owl:Class rdf:ID="OpentoxResource"/>
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</rdfs:subClassOf>
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<owl:disjointWith>
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<owl:Class rdf:ID="Model"/>
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</owl:disjointWith>
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<owl:disjointWith>
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<owl:Class rdf:ID="FeatureValuePair"/>
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</owl:disjointWith>
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</owl:Class>
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<owl:Class rdf:ID="FeatureValue">
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<owl:disjointWith>
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<owl:Class rdf:ID="Tuple"/>
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</owl:disjointWith>
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<rdfs:subClassOf>
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<owl:Class rdf:about="#FeatureValuePair"/>
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</rdfs:subClassOf>
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</owl:Class>
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<owl:Class rdf:about="#OpentoxResource">
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<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>A generic OpenTox resource</rdfs:comment>
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<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>name of the resource</dc:title>
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<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>URI of the resource</dc:identifier>
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>1.1</owl:versionInfo>
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</owl:Class>
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<owl:Class rdf:ID="ConfusionMatrix">
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<rdfs:subClassOf>
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<owl:Class rdf:ID="ClassificationStatistics"/>
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</rdfs:subClassOf>
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</owl:Class>
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<owl:Class rdf:about="#Model">
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<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:title>
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>TODO: Specify allowed values for model content</owl:versionInfo>
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<dc:format rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>The native format of the model content (e.g. PMML, Weka model, etc.)</dc:format>
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<owl:disjointWith>
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<owl:Class rdf:about="#Parameter"/>
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</owl:disjointWith>
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>TODO: Introduce a link to User resource</owl:versionInfo>
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<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>/model/{modelid}</dc:identifier>
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<dc:creator rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>The model creator (perhaps a link to User resource)</dc:creator>
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<dc:rights rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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></dc:rights>
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<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
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<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>The date of model creation</dc:date>
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</owl:Class>
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<owl:Class rdf:ID="Validation">
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<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>A validation corresponds to the validation of a model on a test dataset. The results are stored in another dataset. Parameters with default values are optional.</rdfs:comment>
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<dc:date rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>Datetime</dc:date>
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<rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>http://opentox.org/dev/apis/api-1.1/Validation</rdfs:seeAlso>
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<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
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</owl:Class>
|
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<owl:Class rdf:ID="Report">
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<rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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>http://opentox.org/dev/apis/api-1.1/Validation#validation-report</rdfs:seeAlso>
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<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
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</owl:Class>
|
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<owl:Class rdf:ID="Algorithm">
|
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>TODO: AlgorithmType, or link to Algorithm ontology</owl:versionInfo>
|
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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>1.1</owl:versionInfo>
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<dc:source rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
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>Reference</dc:source>
|
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<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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>TODO: statistics supported - is it possible to reuse ValidationInfo classes?</owl:versionInfo>
|
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<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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+
>/algorithm/{algorithmid}</dc:identifier>
|
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<dc:description rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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+
></dc:description>
|
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|
+
<rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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+
>http://opentox.org/dev/apis/api-1.1/Algorithm</rdfs:seeAlso>
|
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+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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+
>Name of the algorithm</dc:title>
|
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+
<owl:disjointWith>
|
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<owl:Class rdf:about="#Feature"/>
|
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</owl:disjointWith>
|
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|
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<owl:disjointWith rdf:resource="#Model"/>
|
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<owl:disjointWith>
|
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<owl:Class rdf:ID="Compound"/>
|
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+
</owl:disjointWith>
|
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|
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<owl:disjointWith rdf:resource="#Dataset"/>
|
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<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
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|
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<owl:disjointWith>
|
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<owl:Class rdf:about="#Parameter"/>
|
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</owl:disjointWith>
|
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|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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+
>Provides access to OpenTox algorithms</rdfs:comment>
|
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|
+
<dc:publisher rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
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|
+
></dc:publisher>
|
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|
+
<owl:disjointWith>
|
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|
+
<owl:Class rdf:about="#FeatureValuePair"/>
|
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|
+
</owl:disjointWith>
|
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|
+
<owl:disjointWith>
|
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|
+
<owl:Class rdf:ID="DataEntry"/>
|
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|
+
</owl:disjointWith>
|
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|
+
</owl:Class>
|
168
|
+
<owl:Class rdf:ID="CrossValidationInfo">
|
169
|
+
<rdfs:subClassOf>
|
170
|
+
<owl:Class rdf:ID="ValidationInfo"/>
|
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|
+
</rdfs:subClassOf>
|
172
|
+
</owl:Class>
|
173
|
+
<owl:Class rdf:about="#ValidationInfo">
|
174
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
175
|
+
>encapsulates validation information</rdfs:comment>
|
176
|
+
<rdfs:subClassOf rdf:resource="#Validation"/>
|
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|
+
</owl:Class>
|
178
|
+
<owl:Class rdf:about="#Compound">
|
179
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+
<owl:disjointWith rdf:resource="#Model"/>
|
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|
+
<owl:disjointWith>
|
181
|
+
<owl:Class rdf:about="#FeatureValuePair"/>
|
182
|
+
</owl:disjointWith>
|
183
|
+
<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
184
|
+
>/compound/{compoundid}</dc:identifier>
|
185
|
+
<rdfs:seeAlso rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
186
|
+
>http://opentox.org/dev/apis/api-1.1/structure</rdfs:seeAlso>
|
187
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
188
|
+
<owl:disjointWith>
|
189
|
+
<owl:Class rdf:about="#Feature"/>
|
190
|
+
</owl:disjointWith>
|
191
|
+
<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
192
|
+
>1.1</owl:versionInfo>
|
193
|
+
<owl:disjointWith>
|
194
|
+
<owl:Class rdf:about="#DataEntry"/>
|
195
|
+
</owl:disjointWith>
|
196
|
+
<owl:disjointWith>
|
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|
+
<owl:Class rdf:about="#Parameter"/>
|
198
|
+
</owl:disjointWith>
|
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|
+
<owl:disjointWith rdf:resource="#Dataset"/>
|
200
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
201
|
+
>API for OpenTox compound webservices</rdfs:comment>
|
202
|
+
</owl:Class>
|
203
|
+
<owl:Class rdf:ID="Conformer">
|
204
|
+
<rdfs:subClassOf>
|
205
|
+
<owl:Restriction>
|
206
|
+
<owl:onProperty>
|
207
|
+
<owl:FunctionalProperty rdf:ID="has3Dstructure"/>
|
208
|
+
</owl:onProperty>
|
209
|
+
<owl:hasValue rdf:datatype="http://www.w3.org/2001/XMLSchema#boolean"
|
210
|
+
>true</owl:hasValue>
|
211
|
+
</owl:Restriction>
|
212
|
+
</rdfs:subClassOf>
|
213
|
+
<rdfs:subClassOf rdf:resource="#Compound"/>
|
214
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
215
|
+
>[Optional] support for multiple (e.g. 3D) structures per chemical compound (single structure by default)</rdfs:comment>
|
216
|
+
<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
217
|
+
>/compound/{compoundid}/conformer/{conformerid}</dc:identifier>
|
218
|
+
</owl:Class>
|
219
|
+
<owl:Class rdf:about="#ClassificationStatistics">
|
220
|
+
<rdfs:subClassOf rdf:resource="#ValidationInfo"/>
|
221
|
+
</owl:Class>
|
222
|
+
<owl:Class rdf:about="#FeatureValuePair">
|
223
|
+
<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
224
|
+
></dc:identifier>
|
225
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
226
|
+
></rdfs:comment>
|
227
|
+
<owl:disjointWith>
|
228
|
+
<owl:Class rdf:about="#Parameter"/>
|
229
|
+
</owl:disjointWith>
|
230
|
+
<owl:disjointWith rdf:resource="#Model"/>
|
231
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
232
|
+
</owl:Class>
|
233
|
+
<owl:Class rdf:about="#Feature">
|
234
|
+
<owl:disjointWith rdf:resource="#Model"/>
|
235
|
+
<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
236
|
+
>1.1</owl:versionInfo>
|
237
|
+
<dc:source rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
238
|
+
></dc:source>
|
239
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
240
|
+
<owl:disjointWith rdf:resource="#FeatureValuePair"/>
|
241
|
+
<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
242
|
+
>/feature/{featureid}</dc:identifier>
|
243
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
244
|
+
></dc:title>
|
245
|
+
<owl:disjointWith>
|
246
|
+
<owl:Class rdf:about="#Parameter"/>
|
247
|
+
</owl:disjointWith>
|
248
|
+
<dc:description rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
249
|
+
></dc:description>
|
250
|
+
</owl:Class>
|
251
|
+
<owl:Class rdf:about="#Parameter">
|
252
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
253
|
+
></dc:title>
|
254
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
255
|
+
</owl:Class>
|
256
|
+
<owl:Class rdf:ID="YScrambling">
|
257
|
+
<rdfs:subClassOf rdf:resource="#ValidationInfo"/>
|
258
|
+
</owl:Class>
|
259
|
+
<owl:Class rdf:about="#DataEntry">
|
260
|
+
<owl:disjointWith rdf:resource="#Feature"/>
|
261
|
+
<dc:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
262
|
+
>/dataset/{datasetid}/compound/{compoundid}?feature_uri[]=featureuris</dc:identifier>
|
263
|
+
<owl:disjointWith rdf:resource="#Model"/>
|
264
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
265
|
+
></dc:title>
|
266
|
+
<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
267
|
+
>1.1</owl:versionInfo>
|
268
|
+
<owl:disjointWith rdf:resource="#Parameter"/>
|
269
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
270
|
+
>Encapsulates a dataset entry - defined by a single Compound (or conformer) and multiple FeatureValues. Could be regarded as "Compound with features"</rdfs:comment>
|
271
|
+
<owl:disjointWith rdf:resource="#FeatureValuePair"/>
|
272
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
273
|
+
<owl:disjointWith rdf:resource="#Dataset"/>
|
274
|
+
</owl:Class>
|
275
|
+
<owl:Class rdf:ID="Task">
|
276
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
277
|
+
</owl:Class>
|
278
|
+
<owl:Class rdf:ID="Crossvalidation">
|
279
|
+
<rdfs:subClassOf rdf:resource="#OpentoxResource"/>
|
280
|
+
</owl:Class>
|
281
|
+
<owl:Class rdf:ID="EmptyDataset">
|
282
|
+
<rdfs:subClassOf rdf:resource="#Dataset"/>
|
283
|
+
</owl:Class>
|
284
|
+
<owl:Class rdf:about="#Tuple">
|
285
|
+
<owl:disjointWith rdf:resource="#FeatureValue"/>
|
286
|
+
<rdfs:subClassOf rdf:resource="#FeatureValuePair"/>
|
287
|
+
</owl:Class>
|
288
|
+
<owl:Class rdf:ID="ClassValueStatistics">
|
289
|
+
<rdfs:subClassOf rdf:resource="#ClassificationStatistics"/>
|
290
|
+
</owl:Class>
|
291
|
+
<owl:Class rdf:ID="ConfusionMatrixCell">
|
292
|
+
<rdfs:subClassOf rdf:resource="#ConfusionMatrix"/>
|
293
|
+
</owl:Class>
|
294
|
+
<owl:Class rdf:ID="RegressionStatistics">
|
295
|
+
<rdfs:subClassOf rdf:resource="#ValidationInfo"/>
|
296
|
+
</owl:Class>
|
297
|
+
<owl:ObjectProperty rdf:ID="conformer">
|
298
|
+
<rdfs:domain rdf:resource="#Compound"/>
|
299
|
+
<rdfs:range rdf:resource="#Conformer"/>
|
300
|
+
</owl:ObjectProperty>
|
301
|
+
<owl:ObjectProperty rdf:ID="crossvalidationDataset">
|
302
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
303
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
304
|
+
</owl:ObjectProperty>
|
305
|
+
<owl:ObjectProperty rdf:ID="validation">
|
306
|
+
<rdfs:range rdf:resource="#ValidationInfo"/>
|
307
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
308
|
+
</owl:ObjectProperty>
|
309
|
+
<owl:ObjectProperty rdf:ID="confusionMatrixPredicted">
|
310
|
+
<rdfs:range rdf:resource="#FeatureValuePair"/>
|
311
|
+
<rdfs:domain rdf:resource="#ConfusionMatrixCell"/>
|
312
|
+
<rdfs:subPropertyOf>
|
313
|
+
<owl:ObjectProperty rdf:ID="confusionMatrixEntry"/>
|
314
|
+
</rdfs:subPropertyOf>
|
315
|
+
</owl:ObjectProperty>
|
316
|
+
<owl:ObjectProperty rdf:ID="validationPredictionDataset">
|
317
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
318
|
+
>PredictionDatasetURI</rdfs:comment>
|
319
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
320
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
321
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
322
|
+
</owl:ObjectProperty>
|
323
|
+
<owl:ObjectProperty rdf:ID="validationTrainingDataset">
|
324
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
325
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
326
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
327
|
+
</owl:ObjectProperty>
|
328
|
+
<owl:ObjectProperty rdf:ID="complexValue">
|
329
|
+
<rdfs:range rdf:resource="#FeatureValue"/>
|
330
|
+
<rdfs:domain rdf:resource="#Tuple"/>
|
331
|
+
</owl:ObjectProperty>
|
332
|
+
<owl:ObjectProperty rdf:ID="model">
|
333
|
+
<rdfs:domain rdf:resource="#Model"/>
|
334
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
335
|
+
</owl:ObjectProperty>
|
336
|
+
<owl:ObjectProperty rdf:ID="dependentVariables">
|
337
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
338
|
+
>A model can have one or more dependent variables, described as multiple features, specified by this relationship.</rdfs:comment>
|
339
|
+
<rdfs:domain rdf:resource="#Model"/>
|
340
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
341
|
+
<rdfs:range rdf:resource="#Feature"/>
|
342
|
+
</owl:ObjectProperty>
|
343
|
+
<owl:ObjectProperty rdf:ID="crossvalidationAlgorithm">
|
344
|
+
<rdfs:range rdf:resource="#Algorithm"/>
|
345
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
346
|
+
</owl:ObjectProperty>
|
347
|
+
<owl:ObjectProperty rdf:ID="validationCrossvalidation">
|
348
|
+
<rdfs:range rdf:resource="#Crossvalidation"/>
|
349
|
+
<rdfs:domain rdf:resource="#CrossValidationInfo"/>
|
350
|
+
</owl:ObjectProperty>
|
351
|
+
<owl:ObjectProperty rdf:ID="parameters">
|
352
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
353
|
+
<rdfs:range rdf:resource="#Parameter"/>
|
354
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
355
|
+
>Algorithms and Models can have multiple parameters</rdfs:comment>
|
356
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
357
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
358
|
+
<rdfs:domain>
|
359
|
+
<owl:Class>
|
360
|
+
<owl:unionOf rdf:parseType="Collection">
|
361
|
+
<owl:Class rdf:about="#Algorithm"/>
|
362
|
+
<owl:Class rdf:about="#Model"/>
|
363
|
+
</owl:unionOf>
|
364
|
+
</owl:Class>
|
365
|
+
</rdfs:domain>
|
366
|
+
</owl:ObjectProperty>
|
367
|
+
<owl:ObjectProperty rdf:ID="validationTestDataset">
|
368
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
369
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
370
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
371
|
+
>Test dataset , used in a validation exercise</rdfs:comment>
|
372
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
373
|
+
</owl:ObjectProperty>
|
374
|
+
<owl:ObjectProperty rdf:ID="predictedVariables">
|
375
|
+
<rdfs:range rdf:resource="#Feature"/>
|
376
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
377
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
378
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
379
|
+
<rdfs:domain rdf:resource="#Model"/>
|
380
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
381
|
+
>Variables, holding the predicted values, generated by the model</rdfs:comment>
|
382
|
+
</owl:ObjectProperty>
|
383
|
+
<owl:ObjectProperty rdf:ID="dataEntry">
|
384
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
385
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
386
|
+
<rdfs:range rdf:resource="#DataEntry"/>
|
387
|
+
<rdfs:domain rdf:resource="#Dataset"/>
|
388
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
389
|
+
>A Dataset contains multiple DataEntries. This property specifies the relationship between Dataset and DataEntry.</rdfs:comment>
|
390
|
+
</owl:ObjectProperty>
|
391
|
+
<owl:ObjectProperty rdf:ID="unscrambledDatasetURI">
|
392
|
+
<rdfs:domain rdf:resource="#YScrambling"/>
|
393
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
394
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
395
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
396
|
+
>a link to UnscrambledDataset</dc:title>
|
397
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
398
|
+
>UnscrambledDatasetURI</rdfs:comment>
|
399
|
+
</owl:ObjectProperty>
|
400
|
+
<owl:ObjectProperty rdf:ID="independentVariables">
|
401
|
+
<rdfs:domain rdf:resource="#Model"/>
|
402
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
403
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
404
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
405
|
+
>A model can have multiple independent variables, described as multiple features, specified by this relationship.</rdfs:comment>
|
406
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
407
|
+
<rdfs:range rdf:resource="#Feature"/>
|
408
|
+
</owl:ObjectProperty>
|
409
|
+
<owl:ObjectProperty rdf:ID="hasValidationInfo">
|
410
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
411
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
412
|
+
>Links Validation with Validation Info. One validation exercise may have multiple types of validation informaton</rdfs:comment>
|
413
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
414
|
+
<rdfs:range rdf:resource="#ValidationInfo"/>
|
415
|
+
</owl:ObjectProperty>
|
416
|
+
<owl:ObjectProperty rdf:ID="predictedFeature">
|
417
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
418
|
+
<rdfs:range rdf:resource="#Feature"/>
|
419
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
420
|
+
</owl:ObjectProperty>
|
421
|
+
<owl:ObjectProperty rdf:ID="classValue">
|
422
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
423
|
+
<rdfs:range rdf:resource="#FeatureValuePair"/>
|
424
|
+
<rdfs:subPropertyOf>
|
425
|
+
<owl:ObjectProperty rdf:ID="classValueStatistics"/>
|
426
|
+
</rdfs:subPropertyOf>
|
427
|
+
</owl:ObjectProperty>
|
428
|
+
<owl:ObjectProperty rdf:about="#confusionMatrixEntry">
|
429
|
+
<rdfs:range rdf:resource="#ConfusionMatrixCell"/>
|
430
|
+
<rdfs:domain rdf:resource="#ConfusionMatrix"/>
|
431
|
+
<rdfs:subPropertyOf>
|
432
|
+
<owl:ObjectProperty rdf:ID="confusionMatrix"/>
|
433
|
+
</rdfs:subPropertyOf>
|
434
|
+
</owl:ObjectProperty>
|
435
|
+
<owl:ObjectProperty rdf:ID="report">
|
436
|
+
<rdfs:domain rdf:resource="#Report"/>
|
437
|
+
<rdfs:range rdf:resource="#Validation"/>
|
438
|
+
</owl:ObjectProperty>
|
439
|
+
<owl:ObjectProperty rdf:ID="values">
|
440
|
+
<rdfs:range rdf:resource="#FeatureValuePair"/>
|
441
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
442
|
+
>A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and multiple FeatureValues</rdfs:comment>
|
443
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
444
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
445
|
+
<rdfs:domain rdf:resource="#DataEntry"/>
|
446
|
+
</owl:ObjectProperty>
|
447
|
+
<owl:ObjectProperty rdf:about="#classValueStatistics">
|
448
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
449
|
+
<rdfs:range rdf:resource="#ClassValueStatistics"/>
|
450
|
+
</owl:ObjectProperty>
|
451
|
+
<owl:ObjectProperty rdf:about="#confusionMatrix">
|
452
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
453
|
+
<rdfs:range rdf:resource="#ConfusionMatrix"/>
|
454
|
+
</owl:ObjectProperty>
|
455
|
+
<owl:ObjectProperty rdf:ID="confusionMatrixActual">
|
456
|
+
<rdfs:domain rdf:resource="#ConfusionMatrixCell"/>
|
457
|
+
<rdfs:subPropertyOf rdf:resource="#confusionMatrixEntry"/>
|
458
|
+
<rdfs:range rdf:resource="#FeatureValuePair"/>
|
459
|
+
</owl:ObjectProperty>
|
460
|
+
<owl:ObjectProperty rdf:ID="validationReport">
|
461
|
+
<rdfs:range rdf:resource="#Validation"/>
|
462
|
+
<rdfs:subPropertyOf rdf:resource="#report"/>
|
463
|
+
<rdfs:domain rdf:resource="#Report"/>
|
464
|
+
</owl:ObjectProperty>
|
465
|
+
<owl:DatatypeProperty rdf:ID="precision">
|
466
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
467
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
468
|
+
</owl:DatatypeProperty>
|
469
|
+
<owl:DatatypeProperty rdf:ID="numFalsePositives">
|
470
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
471
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
472
|
+
</owl:DatatypeProperty>
|
473
|
+
<owl:DatatypeProperty rdf:ID="stratified">
|
474
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#boolean"/>
|
475
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
476
|
+
</owl:DatatypeProperty>
|
477
|
+
<owl:DatatypeProperty rdf:ID="numFolds">
|
478
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
479
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
480
|
+
</owl:DatatypeProperty>
|
481
|
+
<owl:DatatypeProperty rdf:ID="falsePositiveRate">
|
482
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
483
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
484
|
+
</owl:DatatypeProperty>
|
485
|
+
<owl:DatatypeProperty rdf:ID="fMeasure">
|
486
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
487
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
488
|
+
</owl:DatatypeProperty>
|
489
|
+
<owl:DatatypeProperty rdf:ID="yScramblingInfo">
|
490
|
+
<rdfs:domain rdf:resource="#YScrambling"/>
|
491
|
+
</owl:DatatypeProperty>
|
492
|
+
<owl:DatatypeProperty rdf:ID="falseNegativeRate">
|
493
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
494
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
495
|
+
</owl:DatatypeProperty>
|
496
|
+
<owl:DatatypeProperty rdf:ID="hasStatus">
|
497
|
+
<rdfs:range>
|
498
|
+
<owl:DataRange>
|
499
|
+
<owl:oneOf rdf:parseType="Resource">
|
500
|
+
<rdf:first rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
501
|
+
>Cancelled</rdf:first>
|
502
|
+
<rdf:rest rdf:parseType="Resource">
|
503
|
+
<rdf:rest rdf:parseType="Resource">
|
504
|
+
<rdf:first rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
505
|
+
>Running</rdf:first>
|
506
|
+
<rdf:rest rdf:resource="http://www.w3.org/1999/02/22-rdf-syntax-ns#nil"/>
|
507
|
+
</rdf:rest>
|
508
|
+
<rdf:first rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
509
|
+
>Completed</rdf:first>
|
510
|
+
</rdf:rest>
|
511
|
+
</owl:oneOf>
|
512
|
+
</owl:DataRange>
|
513
|
+
</rdfs:range>
|
514
|
+
<rdfs:domain rdf:resource="#Task"/>
|
515
|
+
</owl:DatatypeProperty>
|
516
|
+
<owl:DatatypeProperty rdf:ID="percentUnpredicted">
|
517
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
518
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
519
|
+
</owl:DatatypeProperty>
|
520
|
+
<owl:DatatypeProperty rdf:ID="classificationStatistics">
|
521
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
522
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
523
|
+
</owl:DatatypeProperty>
|
524
|
+
<owl:DatatypeProperty rdf:ID="rSquare">
|
525
|
+
<rdfs:subPropertyOf>
|
526
|
+
<owl:DatatypeProperty rdf:ID="regressionStatistics"/>
|
527
|
+
</rdfs:subPropertyOf>
|
528
|
+
<rdfs:domain rdf:resource="#RegressionStatistics"/>
|
529
|
+
</owl:DatatypeProperty>
|
530
|
+
<owl:DatatypeProperty rdf:ID="truePositiveRate">
|
531
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
532
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
533
|
+
</owl:DatatypeProperty>
|
534
|
+
<owl:DatatypeProperty rdf:ID="percentWithoutClass">
|
535
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
536
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
537
|
+
</owl:DatatypeProperty>
|
538
|
+
<owl:DatatypeProperty rdf:ID="numWithoutClass">
|
539
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
540
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
541
|
+
</owl:DatatypeProperty>
|
542
|
+
<owl:DatatypeProperty rdf:ID="paramValue">
|
543
|
+
<rdfs:domain rdf:resource="#Parameter"/>
|
544
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
545
|
+
>Parameter value</dc:title>
|
546
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
547
|
+
>The value of a Parameter</rdfs:comment>
|
548
|
+
</owl:DatatypeProperty>
|
549
|
+
<owl:DatatypeProperty rdf:ID="statisticsSupported">
|
550
|
+
<rdfs:domain rdf:resource="#Algorithm"/>
|
551
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#string"/>
|
552
|
+
</owl:DatatypeProperty>
|
553
|
+
<owl:DatatypeProperty rdf:ID="numUnpredicted">
|
554
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
555
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
556
|
+
</owl:DatatypeProperty>
|
557
|
+
<owl:DatatypeProperty rdf:ID="crossValidationInfo">
|
558
|
+
<rdfs:domain rdf:resource="#CrossValidationInfo"/>
|
559
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
560
|
+
</owl:DatatypeProperty>
|
561
|
+
<owl:DatatypeProperty rdf:about="#regressionStatistics">
|
562
|
+
<rdfs:domain rdf:resource="#RegressionStatistics"/>
|
563
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
564
|
+
</owl:DatatypeProperty>
|
565
|
+
<owl:DatatypeProperty rdf:ID="numTrueNegatives">
|
566
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
567
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
568
|
+
</owl:DatatypeProperty>
|
569
|
+
<owl:DatatypeProperty rdf:ID="recall">
|
570
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
571
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
572
|
+
</owl:DatatypeProperty>
|
573
|
+
<owl:DatatypeProperty rdf:ID="numInstances">
|
574
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
575
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
576
|
+
</owl:DatatypeProperty>
|
577
|
+
<owl:DatatypeProperty rdf:ID="numFalseNegatives">
|
578
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
579
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
580
|
+
</owl:DatatypeProperty>
|
581
|
+
<owl:DatatypeProperty rdf:ID="units">
|
582
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
583
|
+
>Units</dc:title>
|
584
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
585
|
+
>Units for a feature value</rdfs:comment>
|
586
|
+
<owl:versionInfo rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
587
|
+
>TODO: make use of units ontology</owl:versionInfo>
|
588
|
+
</owl:DatatypeProperty>
|
589
|
+
<owl:DatatypeProperty rdf:ID="areaUnderROC">
|
590
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
591
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
592
|
+
</owl:DatatypeProperty>
|
593
|
+
<owl:DatatypeProperty rdf:ID="randomSeed">
|
594
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
595
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#long"/>
|
596
|
+
</owl:DatatypeProperty>
|
597
|
+
<owl:DatatypeProperty rdf:ID="trueNegativeRate">
|
598
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
599
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
600
|
+
</owl:DatatypeProperty>
|
601
|
+
<owl:DatatypeProperty rdf:ID="confusionMatrixValue">
|
602
|
+
<rdfs:domain rdf:resource="#ConfusionMatrixCell"/>
|
603
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
604
|
+
</owl:DatatypeProperty>
|
605
|
+
<owl:DatatypeProperty rdf:ID="numTruePositives">
|
606
|
+
<rdfs:domain rdf:resource="#ClassValueStatistics"/>
|
607
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
608
|
+
</owl:DatatypeProperty>
|
609
|
+
<owl:TransitiveProperty rdf:ID="isA">
|
610
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
611
|
+
>Allows to define "is a" relationships outside of particular class hierarchy</rdfs:comment>
|
612
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
613
|
+
</owl:TransitiveProperty>
|
614
|
+
<owl:FunctionalProperty rdf:ID="validationModel">
|
615
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
616
|
+
>Model used in a validation exercise</rdfs:comment>
|
617
|
+
<rdfs:subPropertyOf rdf:resource="#validation"/>
|
618
|
+
<rdfs:range rdf:resource="#Model"/>
|
619
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
620
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
621
|
+
</owl:FunctionalProperty>
|
622
|
+
<owl:FunctionalProperty rdf:ID="numIncorrect">
|
623
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
624
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
625
|
+
>Number incorrect</dc:title>
|
626
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
627
|
+
<rdfs:subPropertyOf rdf:resource="#classificationStatistics"/>
|
628
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
629
|
+
</owl:FunctionalProperty>
|
630
|
+
<owl:FunctionalProperty rdf:ID="percentCorrect">
|
631
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
632
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
633
|
+
>Percent Correct</dc:title>
|
634
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
635
|
+
<rdfs:subPropertyOf rdf:resource="#classificationStatistics"/>
|
636
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
637
|
+
</owl:FunctionalProperty>
|
638
|
+
<owl:FunctionalProperty rdf:ID="rootMeanSquaredError">
|
639
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
640
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
641
|
+
>RootMeanSquaredError</rdfs:comment>
|
642
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
643
|
+
<rdfs:subPropertyOf rdf:resource="#regressionStatistics"/>
|
644
|
+
</owl:FunctionalProperty>
|
645
|
+
<owl:FunctionalProperty rdf:ID="yScramblingEnabled">
|
646
|
+
<rdfs:subPropertyOf rdf:resource="#yScramblingInfo"/>
|
647
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
648
|
+
<rdfs:domain rdf:resource="#YScrambling"/>
|
649
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
650
|
+
>YScramblingEnabled</dc:title>
|
651
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#boolean"/>
|
652
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
653
|
+
>YScramblingEnabled</rdfs:comment>
|
654
|
+
</owl:FunctionalProperty>
|
655
|
+
<owl:FunctionalProperty rdf:ID="yScramblingSeed">
|
656
|
+
<rdfs:subPropertyOf rdf:resource="#yScramblingInfo"/>
|
657
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
658
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
659
|
+
>YScramblingSeed</dc:title>
|
660
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
661
|
+
>YScramblingSeed</rdfs:comment>
|
662
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
663
|
+
<rdfs:domain rdf:resource="#YScrambling"/>
|
664
|
+
</owl:FunctionalProperty>
|
665
|
+
<owl:FunctionalProperty rdf:ID="fold">
|
666
|
+
<rdfs:domain rdf:resource="#CrossValidationInfo"/>
|
667
|
+
<rdfs:subPropertyOf rdf:resource="#crossValidationInfo"/>
|
668
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
669
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
670
|
+
</owl:FunctionalProperty>
|
671
|
+
<owl:FunctionalProperty rdf:about="#has3Dstructure">
|
672
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
673
|
+
>Has 3D structure</dc:title>
|
674
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#boolean"/>
|
675
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
676
|
+
>True, if the compound has 3D structure</rdfs:comment>
|
677
|
+
<rdfs:domain rdf:resource="#Compound"/>
|
678
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
679
|
+
</owl:FunctionalProperty>
|
680
|
+
<owl:FunctionalProperty rdf:ID="value">
|
681
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
682
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
683
|
+
>Literal</rdfs:comment>
|
684
|
+
<rdfs:domain rdf:resource="#FeatureValue"/>
|
685
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
686
|
+
>Feature value</dc:title>
|
687
|
+
</owl:FunctionalProperty>
|
688
|
+
<owl:FunctionalProperty rdf:ID="trainingDataset">
|
689
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
690
|
+
<rdfs:domain rdf:resource="#Model"/>
|
691
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
692
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
693
|
+
>A model is derived by applying an Algorithm on a training Dataset.</rdfs:comment>
|
694
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
695
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
696
|
+
<rdfs:range rdf:resource="#Dataset"/>
|
697
|
+
</owl:FunctionalProperty>
|
698
|
+
<owl:FunctionalProperty rdf:ID="realRuntime">
|
699
|
+
<rdfs:domain rdf:resource="#Validation"/>
|
700
|
+
<rdfs:domain rdf:resource="#Crossvalidation"/>
|
701
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#long"/>
|
702
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
703
|
+
</owl:FunctionalProperty>
|
704
|
+
<owl:FunctionalProperty rdf:ID="algorithm">
|
705
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
706
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
707
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
708
|
+
>The algorithm, used to create the Model</rdfs:comment>
|
709
|
+
<rdfs:range rdf:resource="#Algorithm"/>
|
710
|
+
<rdfs:subPropertyOf rdf:resource="#model"/>
|
711
|
+
<rdfs:domain rdf:resource="#Model"/>
|
712
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
713
|
+
</owl:FunctionalProperty>
|
714
|
+
<owl:FunctionalProperty rdf:ID="numCorrect">
|
715
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#int"/>
|
716
|
+
<rdfs:subPropertyOf rdf:resource="#classificationStatistics"/>
|
717
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
718
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
719
|
+
>Number correct</dc:title>
|
720
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
721
|
+
</owl:FunctionalProperty>
|
722
|
+
<owl:FunctionalProperty rdf:ID="hasSource">
|
723
|
+
<rdfs:domain rdf:resource="#Feature"/>
|
724
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
725
|
+
<rdfs:range>
|
726
|
+
<owl:Class>
|
727
|
+
<owl:unionOf rdf:parseType="Collection">
|
728
|
+
<owl:Class rdf:about="#Algorithm"/>
|
729
|
+
<owl:Class rdf:about="#Dataset"/>
|
730
|
+
<owl:Class rdf:about="#Model"/>
|
731
|
+
</owl:unionOf>
|
732
|
+
</owl:Class>
|
733
|
+
</rdfs:range>
|
734
|
+
</owl:FunctionalProperty>
|
735
|
+
<owl:FunctionalProperty rdf:ID="paramScope">
|
736
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
737
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
738
|
+
>specifies if a parameter is optional or mandatory</rdfs:comment>
|
739
|
+
<rdfs:domain rdf:resource="#Parameter"/>
|
740
|
+
<rdfs:range>
|
741
|
+
<owl:DataRange>
|
742
|
+
<owl:oneOf rdf:parseType="Resource">
|
743
|
+
<rdf:rest rdf:parseType="Resource">
|
744
|
+
<rdf:rest rdf:resource="http://www.w3.org/1999/02/22-rdf-syntax-ns#nil"/>
|
745
|
+
<rdf:first rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
746
|
+
>optional</rdf:first>
|
747
|
+
</rdf:rest>
|
748
|
+
<rdf:first rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
749
|
+
>mandatory</rdf:first>
|
750
|
+
</owl:oneOf>
|
751
|
+
</owl:DataRange>
|
752
|
+
</rdfs:range>
|
753
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
754
|
+
>Parameter scope</dc:title>
|
755
|
+
</owl:FunctionalProperty>
|
756
|
+
<owl:FunctionalProperty rdf:ID="percentageCompleted">
|
757
|
+
<rdfs:domain rdf:resource="#Task"/>
|
758
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
759
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
760
|
+
>Percentage completed</dc:title>
|
761
|
+
<rdfs:subPropertyOf rdf:resource="#classificationStatistics"/>
|
762
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
763
|
+
</owl:FunctionalProperty>
|
764
|
+
<owl:FunctionalProperty rdf:ID="compound">
|
765
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
766
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
767
|
+
<rdfs:range rdf:resource="#Compound"/>
|
768
|
+
<rdfs:domain rdf:resource="#DataEntry"/>
|
769
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
770
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
771
|
+
>A DataEntry is defined with a single compound and multiple feature values. This property sets the relationship between a DataEntry and a Compound</rdfs:comment>
|
772
|
+
</owl:FunctionalProperty>
|
773
|
+
<owl:FunctionalProperty rdf:ID="percentIncorrect">
|
774
|
+
<rdfs:subPropertyOf rdf:resource="#classificationStatistics"/>
|
775
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
776
|
+
<dc:title rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
777
|
+
>Percent Incorrect</dc:title>
|
778
|
+
<rdfs:domain rdf:resource="#ClassificationStatistics"/>
|
779
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
780
|
+
</owl:FunctionalProperty>
|
781
|
+
<owl:FunctionalProperty rdf:ID="meanAbsolutError">
|
782
|
+
<rdfs:subPropertyOf rdf:resource="#regressionStatistics"/>
|
783
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
784
|
+
>MeanAbsolutError</rdfs:comment>
|
785
|
+
<rdfs:range rdf:resource="http://www.w3.org/2001/XMLSchema#float"/>
|
786
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#DatatypeProperty"/>
|
787
|
+
</owl:FunctionalProperty>
|
788
|
+
<owl:FunctionalProperty rdf:ID="feature">
|
789
|
+
<rdfs:range rdf:resource="#Feature"/>
|
790
|
+
<rdfs:comment rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
791
|
+
>FeatureValue contains a value for specific Feature, specified by this relationship.</rdfs:comment>
|
792
|
+
<rdfs:domain rdf:resource="#FeatureValuePair"/>
|
793
|
+
<rdf:type rdf:resource="http://www.w3.org/2002/07/owl#ObjectProperty"/>
|
794
|
+
<rdfs:isDefinedBy rdf:datatype="http://www.w3.org/2001/XMLSchema#string"
|
795
|
+
>http://opentox.org/api/1.1</rdfs:isDefinedBy>
|
796
|
+
</owl:FunctionalProperty>
|
797
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/date"/>
|
798
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/source"/>
|
799
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/identifier"/>
|
800
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/title"/>
|
801
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/rights"/>
|
802
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/publisher"/>
|
803
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/description"/>
|
804
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/format"/>
|
805
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/creator"/>
|
806
|
+
<owl:AnnotationProperty rdf:about="http://purl.org/dc/elements/1.1/contributor"/>
|
807
|
+
</rdf:RDF>
|
808
|
+
|
809
|
+
<!-- Created with Protege (with OWL Plugin 3.4.1, Build 536) http://protege.stanford.edu -->
|