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@@feature_generation_default = File.join(CONFIG[:services]["opentox-algorithm"],"fminer","bbrc")
# Get RDF/XML representation of the lazar algorithm
# @return [application/rdf+xml] OWL-DL representation of the lazar algorithm
get '/lazar/?' do
response['Content-Type'] = 'application/rdf+xml'
algorithm = OpenTox::Algorithm::Generic.new(url_for('/lazar',:full))
algorithm.metadata = {
DC.title => 'lazar',
DC.creator => "helma@in-silico.ch, andreas@maunz.de",
DC.contributor => "vorgrimmlerdavid@gmx.de",
OT.parameters => [
{ DC.description => "Dataset URI with the dependent variable", OT.paramScope => "mandatory", DC.title => "dataset_uri" },
{ DC.description => "Feature URI for dependent variable. Optional for datasets with only a single feature.", OT.paramScope => "optional", DC.title => "prediction_feature" },
{ DC.description => "URI of feature genration service. Default: #{@@feature_generation_default}", OT.paramScope => "optional", DC.title => "feature_generation_uri" },
{ DC.description => "URI of feature dataset. If this parameter is set no feature generation algorithm will be called", OT.paramScope => "optional", DC.title => "feature_dataset_uri" },
{ DC.description => "Further parameters for the feaature generation service", OT.paramScope => "optional" }
]
}
algorithm.to_rdfxml
end
# Create a lazar prediction model
# @param [String] dataset_uri Training dataset URI
# @param [optional,String] prediction_feature URI of the feature to be predicted
# @param [optional,String] feature_generation_uri URI of the feature generation algorithm
# @param [optional,String] - further parameters for the feature generation service
# @return [text/uri-list] Task URI
post '/lazar/?' do
params[:subjectid] = @subjectid
halt 404, "No dataset_uri parameter." unless params[:dataset_uri]
dataset_uri = params[:dataset_uri]
halt 404, "Dataset #{dataset_uri} not found." unless training_activities = OpenTox::Dataset.new(dataset_uri)
training_activities.load_all(@subjectid)
prediction_feature = params[:prediction_feature]
unless prediction_feature # try to read prediction_feature from dataset
halt 404, "#{training_activities.features.size} features in dataset #{dataset_uri}. Please provide a prediction_feature parameter." unless training_activities.features.size == 1
prediction_feature = training_activities.features.keys.first
params[:prediction_feature] = prediction_feature
end
feature_generation_uri = @@feature_generation_default unless feature_generation_uri = params[:feature_generation_uri]
halt 404, "No feature #{prediction_feature} in dataset #{params[:dataset_uri]}. (features: "+
training_activities.features.inspect+")" unless training_activities.features and training_activities.features.include?(prediction_feature)
task = OpenTox::Task.create("Create lazar model",url_for('/lazar',:full)) do |task|
lazar = OpenTox::Model::Lazar.new
lazar.min_sim = params[:min_sim] if params[:min_sim]
if params[:feature_dataset_uri]
feature_dataset_uri = params[:feature_dataset_uri]
training_features = OpenTox::Dataset.new(feature_dataset_uri)
case training_features.feature_type
when "classification"
lazar.similarity_algorithm = "Similarity.tanimoto"
when "regression"
lazar.similarity_algorithm = "Similarity.euclid"
end
else # create features
params[:feature_generation_uri] = feature_generation_uri
if feature_generation_uri.match(/fminer/)
lazar.feature_calculation_algorithm = "Substructure.match"
else
halt 404, "External feature generation services not yet supported"
end
params[:subjectid] = @subjectid
feature_dataset_uri = OpenTox::Algorithm::Generic.new(feature_generation_uri).run(params).to_s
training_features = OpenTox::Dataset.new(feature_dataset_uri)
end
training_features.load_all(@subjectid)
halt 404, "Dataset #{feature_dataset_uri} not found." if training_features.nil?
# sorted features for index lookups
lazar.features = training_features.features.sort if training_features.feature_type == "regression"
training_features.data_entries.each do |compound,entry|
lazar.fingerprints[compound] = [] unless lazar.fingerprints[compound]
entry.keys.each do |feature|
if feature_generation_uri.match(/fminer/)
smarts = training_features.features[feature][OT.smarts]
lazar.fingerprints[compound] << smarts
unless lazar.features.include? smarts
lazar.features << smarts
lazar.p_values[smarts] = training_features.features[feature][OT.pValue]
lazar.effects[smarts] = training_features.features[feature][OT.effect]
end
else
case training_features.feature_type
when "classification"
# fingerprints are sets
if entry[feature].flatten.size == 1
lazar.fingerprints[compound] << feature if entry[feature].flatten.first.to_s.match(TRUE_REGEXP)
lazar.features << feature unless lazar.features.include? feature
else
LOGGER.warn "More than one entry (#{entry[feature].inspect}) for compound #{compound}, feature #{feature}"
end
when "regression"
# fingerprints are arrays
if entry[feature].flatten.size == 1
lazar.fingerprints[compound][lazar.features.index(feature)] = entry[feature].flatten.first
else
LOGGER.warn "More than one entry (#{entry[feature].inspect}) for compound #{compound}, feature #{feature}"
end
end
end
end
end
training_activities.data_entries.each do |compound,entry|
lazar.activities[compound] = [] unless lazar.activities[compound]
unless entry[params[:prediction_feature]].empty?
entry[params[:prediction_feature]].each do |value|
case value.to_s
when "true"
lazar.activities[compound] << true
when "false"
lazar.activities[compound] << false
else
halt 404, "0 values not allowed in training dataset. log10 is calculated internally." if value.to_f == 0
lazar.activities[compound] << value.to_f
lazar.prediction_algorithm = "Neighbors.local_svm_regression"
end
end
end
end
lazar.metadata[DC.title] = "lazar model for #{URI.decode(File.basename(prediction_feature))}"
# TODO: fix dependentVariable
lazar.metadata[OT.dependentVariables] = params[:prediction_feature]
lazar.metadata[OT.trainingDataset] = dataset_uri
lazar.metadata[OT.featureDataset] = feature_dataset_uri
if training_activities.feature_type.to_s == "classification"
lazar.metadata[OT.isA] = OTA.ClassificationLazySingleTarget
elsif training_activities.feature_type.to_s == "regression"
lazar.metadata[OT.isA] = OTA.RegressionLazySingleTarget
end
lazar.metadata[OT.parameters] = [
{DC.title => "dataset_uri", OT.paramValue => dataset_uri},
{DC.title => "prediction_feature", OT.paramValue => prediction_feature},
{DC.title => "feature_generation_uri", OT.paramValue => feature_generation_uri}
]
model_uri = lazar.save(@subjectid)
LOGGER.info model_uri + " created #{Time.now}"
model_uri
end
response['Content-Type'] = 'text/uri-list'
halt 503,task.uri+"\n" if task.status == "Cancelled"
halt 202,task.uri
end
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