module OpenTox # Ruby wrapper for OpenTox Dataset Webservices (http://opentox.org/dev/apis/api-1.2/dataset). # TODO: fix API Doc class Dataset include OpenTox attr_reader :features, :compounds, :data_entries, :metadata # Create dataset with optional URI. Does not load data into the dataset - you will need to execute one of the load_* methods to pull data from a service or to insert it from other representations. # @example Create an empty dataset # dataset = OpenTox::Dataset.new # @example Create an empty dataset with URI # dataset = OpenTox::Dataset.new("http:://webservices.in-silico/ch/dataset/1") # @param [optional, String] uri Dataset URI # @return [OpenTox::Dataset] Dataset object def initialize(uri=nil,subjectid=nil) super uri, subjectid @features = {} @compounds = [] @data_entries = {} end # Create an empty dataset and save it at the dataset service (assigns URI to dataset) # @example Create new dataset and save it to obtain a URI # dataset = OpenTox::Dataset.create # @param [optional, String] uri Dataset URI # @return [OpenTox::Dataset] Dataset object def self.create(uri=CONFIG[:services]["opentox-dataset"], subjectid=nil) dataset = Dataset.new(nil,subjectid) dataset.save dataset end # Find a dataset and load all data. This can be time consuming, use Dataset.new together with one of the load_* methods for a fine grained control over data loading. # @param [String] uri Dataset URI # @return [OpenTox::Dataset] Dataset object with all data def self.find(uri, subjectid=nil) return nil unless uri dataset = Dataset.new(uri, subjectid) dataset.load_metadata dataset end # Create dataset from CSV file (format specification: http://toxcreate.org/help) # - loads data_entries, compounds, features # - sets metadata (warnings) for parser errors # - you will have to set remaining metadata manually # @param [String] file CSV file path # @return [OpenTox::Dataset] Dataset object with CSV data def self.create_from_csv_file(file, subjectid=nil) dataset = Dataset.create(CONFIG[:services]["opentox-dataset"], subjectid) #RestClientWrapper.post(dataset.uri,File.read(file), {:content_type => "text/csv", :subjectid => @subjectid}) RestClientWrapper.post(dataset.uri,{:file => File.new(file)},{:accept => "text/uri-list", :subjectid => subjectid})#, {:content_type => "text/csv", :subjectid => @subjectid}) dataset.load_metadata dataset end # replaces find as exist check, takes not as long, does NOT raise an un-authorized exception # @param [String] uri Dataset URI # @return [Boolean] true if dataset exists and user has get rights, false else def self.exist?(uri, subjectid=nil) return false unless uri dataset = Dataset.new(uri, subjectid) begin dataset.load_metadata.size > 0 rescue false end end # Get all datasets from a service # @param [optional,String] uri URI of the dataset service, defaults to service specified in configuration # @return [Array] Array of dataset object without data (use one of the load_* methods to pull data from the server) def self.all(uri=CONFIG[:services]["opentox-dataset"], subjectid=nil) RestClientWrapper.get(uri,{:accept => "text/uri-list",:subjectid => subjectid}).to_s.each_line.collect{|u| Dataset.new(u.chomp, subjectid)} end # Load YAML representation into the dataset # @param [String] yaml YAML representation of the dataset # @return [OpenTox::Dataset] Dataset object with YAML data def store_yaml(yaml) RestClientWrapper.post(@uri,yaml, {:content_type => "application/x-yaml", :subjectid => @subjectid}) end def store_rdfxml(rdfxml) RestClientWrapper.post(@uri, rdfxml, {:content_type => "application/rdf+xml", :subjectid => @subjectid}) end # Load RDF/XML representation from a file # @param [String] file File with RDF/XML representation of the dataset # @return [OpenTox::Dataset] Dataset object with RDF/XML data def store_rdfxml_file(file) #RestClientWrapper.post(@uri, :file => File.new(file))#, {:content_type => "application/rdf+xml", :subjectid => @subjectid}) RestClientWrapper.post(@uri, File.read(file), {:content_type => "application/rdf+xml", :subjectid => @subjectid}) end # Load CSV string (format specification: http://toxcreate.org/help) # - loads data_entries, compounds, features # - sets metadata (warnings) for parser errors # - you will have to set remaining metadata manually # @param [String] csv CSV representation of the dataset # @return [OpenTox::Dataset] Dataset object with CSV data def store_csv(csv) RestClientWrapper.post(@uri, csv, {:content_type => "text/csv", :subjectid => @subjectid}) end # Load Spreadsheet book (created with roo gem http://roo.rubyforge.org/, excel format specification: http://toxcreate.org/help) # - loads data_entries, compounds, features # - sets metadata (warnings) for parser errors # - you will have to set remaining metadata manually # @param [Excel] book Excel workbook object (created with roo gem) # @return [OpenTox::Dataset] Dataset object with Excel data def store_spreadsheet_file(file) RestClientWrapper.post(@uri, :file => File.new(file))#, {:content_type => "application/vnd.ms-excel", :subjectid => @subjectid}) end # Load and return only metadata of a Dataset object # @return [Hash] Metadata of the dataset def load_metadata if (CONFIG[:yaml_hosts].include?(URI.parse(@uri).host)) @metadata = YAML.load(RestClientWrapper.get(File.join(@uri,"metadata"), {:accept => "application/x-yaml", :subjectid => @subjectid})) else add_metadata Parser::Owl::Dataset.new(@uri, @subjectid).load_metadata end self.uri = @uri if @uri # keep uri @metadata end # Load all data (metadata, data_entries, compounds and features) from URI def load_all if (CONFIG[:yaml_hosts].include?(URI.parse(@uri).host)) copy YAML.load(RestClientWrapper.get(@uri, {:accept => "application/x-yaml", :subjectid => @subjectid})) else parser = Parser::Owl::Dataset.new(@uri, @subjectid) copy parser.load_uri end end # Load and return only compound URIs from the dataset service # @return [Array] Compound URIs in the dataset def load_compounds RestClientWrapper.get(File.join(uri,"compounds"),{:accept=> "text/uri-list", :subjectid => @subjectid}).to_s.each_line do |compound_uri| @compounds << compound_uri.chomp end @compounds.uniq! end # Load and return only features from the dataset service # @return [Hash] Features of the dataset def load_features if (CONFIG[:yaml_hosts].include?(URI.parse(@uri).host)) @features = YAML.load(RestClientWrapper.get(File.join(@uri,"features"), {:accept => "application/x-yaml", :subjectid => @subjectid})) else parser = Parser::Owl::Dataset.new(@uri, @subjectid) @features = parser.load_features end @features end # returns the accept_values of a feature, i.e. the classification domain / all possible feature values # @param [String] feature the URI of the feature # @return [Array] return array with strings, nil if value is not set (e.g. when feature is numeric) def accept_values(feature) load_features accept_values = features[feature][OT.acceptValue] accept_values.sort if accept_values accept_values end # Detect feature type(s) in the dataset # @return [String] `classification", "regression", "mixed" or unknown` def feature_type load_features feature_types = @features.collect{|f,metadata| metadata[RDF.type]}.flatten.uniq if feature_types.include?(OT.NominalFeature) "classification" elsif feature_types.include?(OT.NumericFeature) "regression" else "unknown" end end # Get Spreadsheet representation # @return [Spreadsheet::Workbook] Workbook which can be written with the spreadsheet gem (data_entries only, metadata will will be discarded)) def to_spreadsheet Spreadsheet::Workbook.new(RestClientWrapper.get(@uri, {:accept => "application/vnd.ms-excel", :subjectid => @subjectid})) end # Get Excel representation (alias for to_spreadsheet) # @return [Spreadsheet::Workbook] Workbook which can be written with the spreadsheet gem (data_entries only, metadata will will be discarded)) def to_xls to_spreadsheet end # Get CSV string representation (data_entries only, metadata will be discarded) # @return [String] CSV representation def to_csv RestClientWrapper.get(@uri, {:accept => "text/csv", :subjectid => @subjectid}) end # Get OWL-DL in ntriples format # @return [String] N-Triples representation def to_ntriples RestClientWrapper.get(@uri, {:accept => "application/rdf+xml", :subjectid => @subjectid}) end # Get OWL-DL in RDF/XML format # @return [String] RDF/XML representation def to_rdfxml RestClientWrapper.get(@uri, {:accept => "application/rdf+xml", :subjectid => @subjectid}) end # Get name (DC.title) of a feature # @param [String] feature Feature URI # @return [String] Feture title def feature_name(feature) load_features @features[feature][DC.title] end def title load_metadata @metadata[DC.title] end # Insert a statement (compound_uri,feature_uri,value) # @example Insert a statement (compound_uri,feature_uri,value) # dataset.add "http://webservices.in-silico.ch/compound/InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9", "http://webservices.in-silico.ch/dataset/1/feature/hamster_carcinogenicity", true # @param [String] compound Compound URI # @param [String] feature Compound URI # @param [Boolean,Float] value Feature value def add (compound,feature,value) @compounds << compound unless @compounds.include? compound @features[feature] = {} unless @features[feature] @data_entries[compound] = {} unless @data_entries[compound] @data_entries[compound][feature] = [] unless @data_entries[compound][feature] @data_entries[compound][feature] << value if value!=nil end # Add a feature # @param [String] feature Feature URI # @param [Hash] metadata Hash with feature metadata def add_feature(feature,metadata={}) @features[feature] = metadata end # Add/modify metadata for a feature # @param [String] feature Feature URI # @param [Hash] metadata Hash with feature metadata def add_feature_metadata(feature,metadata) metadata.each { |k,v| @features[feature][k] = v } end # Add a new compound # @param [String] compound Compound URI def add_compound (compound) @compounds << compound unless @compounds.include? compound end # Creates a new dataset, by splitting the current dataset, i.e. using only a subset of compounds and features # @param [Array] compounds List of compound URIs # @param [Array] features List of feature URIs # @param [Hash] metadata Hash containing the metadata for the new dataset # @param [String] subjectid # @return [OpenTox::Dataset] newly created dataset, already saved def split( compounds, features, metadata) LOGGER.debug "split dataset using "+compounds.size.to_s+"/"+@compounds.size.to_s+" compounds" raise "no new compounds selected" unless compounds and compounds.size>0 dataset = OpenTox::Dataset.create(CONFIG[:services]["opentox-dataset"],@subjectid) if features.size==0 compounds.each{ |c| dataset.add_compound(c) } else compounds.each do |c| features.each do |f| if @data_entries[c]==nil or @data_entries[c][f]==nil dataset.add(c,f,nil) else @data_entries[c][f].each do |v| dataset.add(c,f,v) end end end end end # set feature metadata in new dataset accordingly (including accept values) features.each do |f| self.features[f].each do |k,v| dataset.features[f][k] = v end end dataset.add_metadata(metadata) dataset.save dataset end # Save dataset at the dataset service # - creates a new dataset if uri is not set # - overwrites dataset if uri exists # @return [String] Dataset URI def save @compounds.uniq! # create dataset if uri is empty self.uri = RestClientWrapper.post(CONFIG[:services]["opentox-dataset"],{:subjectid => @subjectid}).to_s.chomp unless @uri if (CONFIG[:yaml_hosts].include?(URI.parse(@uri).host)) RestClientWrapper.post(@uri,self.to_yaml,{:content_type => "application/x-yaml", :subjectid => @subjectid}) else s = Serializer::Owl.new s.add_dataset(self) RestClientWrapper.post(@uri, s.to_rdfxml,{:content_type => "application/rdf+xml" , :subjectid => @subjectid}) end @uri end # Delete dataset at the dataset service def delete RestClientWrapper.delete(@uri, :subjectid => @subjectid) end private # Copy a dataset (rewrites URI) def copy(dataset) @metadata = dataset.metadata @data_entries = dataset.data_entries @compounds = dataset.compounds @features = dataset.features if @uri self.uri = @uri else @uri = dataset.metadata[XSD.anyURI] end end end # Class with special methods for lazar prediction datasets class LazarPrediction < Dataset # Find a prediction dataset and load all data. # @param [String] uri Prediction dataset URI # @return [OpenTox::Dataset] Prediction dataset object with all data def self.find(uri, subjectid=nil) prediction = LazarPrediction.new(uri, subjectid) prediction.load_all prediction end def value(compound) @data_entries[compound.uri].collect{|f,v| v.first if f.match(/value/)}.compact.first end def confidence(compound) @data_entries[compound.uri].collect{|f,v| v.first if f.match(/confidence/)}.compact.first end def descriptors(compound) @data_entries[compound.uri].collect{|f,v| @features[f] if f.match(/descriptor/)}.compact if @data_entries[compound.uri] end def measured_activities(compound) source = @metadata[OT.hasSource] @data_entries[compound.uri].collect{|f,v| v if f.match(/#{source}/)}.compact.flatten end def neighbors(compound) @data_entries[compound.uri].collect{|f,v| @features[f] if f.match(/neighbor/)}.compact end end end