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LOGGER.progname = File.expand_path(__FILE__)
module OpenTox
class Dataset
attr_accessor :uri, :title, :source, :identifier, :data, :features, :compounds
def initialize
@data = {}
@features = []
@compounds = []
end
def self.find(uri)
if uri.match(/webservices.in-silico.ch|localhost|ot.dataset.de/) # try to get YAML first
d = YAML.load RestClient.get(uri, :accept => 'application/x-yaml').to_s
else # get default rdf+xml
owl = OpenTox::Owl.from_uri(uri)
d = Dataset.new
d.title = owl.title
d.source = owl.source
d.identifier = owl.identifier.sub(/^\[/,'').sub(/\]$/,'')
d.uri = d.identifier
d.data = owl.data
halt 404, "Dataset #{uri} empty!" if d.data.empty?
d.data.each do |compound,features|
d.compounds << compound
features.each do |f,v|
d.features << f.keys[0]
end
end
d.compounds.uniq!
d.features.uniq!
#PENDING: remove debug checks
d.data.each do |c,f|
f.each do |ff,v|
raise "illegal data: feature is no string "+ff.inspect unless ff.is_a?(Hash)
end
end
raise "illedal dataset data\n"+d.data.inspect+"\n" unless d.data.is_a?(Hash) and d.data.values.is_a?(Array)
raise "illegal dataset features:\n"+d.features.inspect+"\n" unless d.features.size>0 and d.features[0].is_a?(String)
end
return d
end
# creates a new dataset, using only those compounsd specified in new_compounds
# returns uri of new dataset
def create_new_dataset( new_compounds, new_title, new_source )
dataset = OpenTox::Dataset.new
dataset.title = new_title
dataset.source = new_source
dataset.features = @features
dataset.compounds = new_compounds
new_compounds.each do |c|
dataset.data[c] = @data[c]
end
return dataset.save
end
# returns classification value
def get_predicted_class(compound, feature)
v = get_value(compound, feature)
if v.is_a?(Hash)
if v.has_key?(:classification)
return v[:classification]
else
return "no classification key"
end
else
raise "invalid value type"
end
end
# returns prediction confidence if available
def get_prediction_confidence(compound, feature)
v = get_value(compound, feature)
if v.is_a?(Hash)
if v.has_key?(:confidence)
return v[:confidence].abs
else
# PENDING: return nil isntead of raising an exception
raise "no confidence key"
end
else
raise "invalid value type"
end
end
# return compound-feature value
def get_value(compound, feature)
v = @data[compound]
raise "no values for compound "+compound.to_s if v==nil
if v.is_a?(Array)
# PENDING: why using an array here?
v.each do |e|
if e.is_a?(Hash)
if e.has_key?(feature)
return e[feature]
end
else
raise "invalid internal value type"
end
end
raise "feature value no found: "+feature.to_s
else
raise "invalid value type"
end
end
def save
@features.uniq!
@compounds.uniq!
RestClient::Resource.new(@@config[:services]["opentox-dataset"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0]).post(self.to_yaml, :content_type => "application/x-yaml").chomp.to_s
end
=begin
# create/add to entry from uris or Redland::Resources
def add(compound,feature,value)
compound = self.find_or_create_compound compound unless compound.class == Redland::Resource
feature = self.find_or_create_feature feature unless feature.class == Redland::Resource
data_entry = @model.subject OT['compound'], compound
if data_entry.nil?
data_entry = @model.create_resource
dataset = @model.subject(RDF['type'],OT[self.owl_class])
@model.add dataset, OT['dataEntry'], data_entry
@model.add data_entry, RDF['type'], OT["DataEntry"]
@model.add data_entry, OT['compound'], compound
end
values = @model.create_resource
@model.add data_entry, OT['values'], values
@model.add values, RDF['type'], OT['FeatureValue']
@model.add values, OT['feature'], feature
@model.add values, OT['value'], value.to_s
end
def add_tuple(compound,tuple)
compound = self.find_or_create_compound compound unless compound.class == Redland::Resource
data_entry = @model.subject OT['compound'], compound
if data_entry.nil?
data_entry = @model.create_resource
dataset = @model.subject(RDF['type'],OT[self.owl_class])
@model.add dataset, OT['dataEntry'], data_entry
@model.add data_entry, RDF['type'], OT["DataEntry"]
@model.add data_entry, OT['compound'], compound
end
@model.add data_entry, OT['values'], tuple
end
def create_tuple(feature,t)
feature = self.find_or_create_feature feature unless feature.class == Redland::Resource
tuple = @model.create_resource
@model.add tuple, RDF['type'], OT["Tuple"]
@model.add tuple, OT['feature'], feature
t.each do |name,value|
f = self.find_or_create_feature name unless name.class == Redland::Resource
complex_value = @model.create_resource
feature = self.find_or_create_feature(name)
@model.add tuple, OT['complexValue'], complex_value
@model.add complex_value, RDF['type'], OT["FeatureValue"]
@model.add complex_value, OT['feature'], f
@model.add complex_value, OT['value'], value.to_s
end
tuple
end
# find or create a new compound and return the resource
def find_or_create_compound(uri)
compound = @model.subject(DC["identifier"], uri)
if compound.nil?
compound = @model.create_resource(uri)
@model.add compound, RDF['type'], OT["Compound"]
@model.add compound, DC["identifier"], uri
end
compound
end
# find or create a new feature and return the resource
def find_or_create_feature(uri)
feature = @model.subject(DC["identifier"], uri)
if feature.nil?
feature = @model.create_resource(uri)
@model.add feature, RDF['type'], OT["Feature"]
@model.add feature, DC["identifier"], uri
@model.add feature, DC["title"], File.basename(uri).split(/#/)[1]
@model.add feature, DC['source'], uri
end
feature
end
def self.create(data, content_type = 'application/rdf+xml')
resource = RestClient::Resource.new(@@config[:services]["opentox-dataset"], :user => @@users[:users].keys[0], :password => @@users[:users].values[0])
uri = resource.post data, :content_type => content_type
dataset = Dataset.new
dataset.read uri.chomp.to_s
dataset
end
def features
features = []
@model.subjects(RDF['type'], OT["Feature"]).each do |feature_node|
features << @model.object(feature_node, DC["identifier"])#
end
features
end
def compounds
compounds = []
@model.subjects(RDF['type'], OT["Compound"]).each do |compound_node|
compounds << @model.object(compound_node, DC["identifier"]).to_s
end
compounds
end
# Delete a dataset
def delete
resource = RestClient::Resource.new(@uri, :user => @@users[:users].keys[0], :password => @@users[:users].values[0])
resource.delete
end
def to_owl
end
def from_owl
end
=end
end
end
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