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require 'rubygems'
require 'opentox-ruby'
require 'test/unit'
class Float
def round_to(x)
(self * 10**x).round.to_f / 10**x
end
end
class LazarRegressionTest < Test::Unit::TestCase
=begin
=end
def test_create_regression_model
model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@regression_training_dataset.uri, :subjectid => @@subjectid}).to_s
@lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
assert_equal 225, @lazar.features.size
compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid).to_s
@prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
assert_equal @prediction.value(compound).round_to(4), 0.1618.round_to(4)
assert_equal @prediction.confidence(compound).round_to(4), 0.6114.round_to(4)
assert_equal @prediction.neighbors(compound).size, 81
@prediction.delete(@@subjectid)
@lazar.delete(@@subjectid)
end
end
class LazarClassificationTest < Test::Unit::TestCase
def test_classification_model
# create model
model_uri = OpenTox::Algorithm::Lazar.new.run({:dataset_uri => @@classification_training_dataset.uri, :subjectid => @@subjectid}).to_s
@lazar = OpenTox::Model::Lazar.find model_uri, @@subjectid
assert_equal @lazar.features.size, 41
# single prediction
compound = OpenTox::Compound.from_smiles("c1ccccc1NN")
prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
@prediction = OpenTox::LazarPrediction.find(prediction_uri, @@subjectid)
assert_equal @prediction.value(compound), false
assert_equal @prediction.confidence(compound).round_to(4), 0.3005.round_to(4)
assert_equal @prediction.neighbors(compound).size, 15
@prediction.delete(@@subjectid)
# dataset activity
compound = OpenTox::Compound.from_smiles("CNN")
prediction_uri = @lazar.run(:compound_uri => compound.uri, :subjectid => @@subjectid)
@prediction = OpenTox::LazarPrediction.find prediction_uri, @@subjectid
assert !@prediction.measured_activities(compound).empty?
assert_equal @prediction.measured_activities(compound).first, true
assert @prediction.value(compound).nil?
@prediction.delete(@@subjectid)
# dataset prediction
test_dataset = OpenTox::Dataset.create_from_csv_file("data/multicolumn.csv", @@subjectid)
@prediction = OpenTox::LazarPrediction.find @lazar.run(:dataset_uri => test_dataset.uri, :subjectid => @@subjectid), @@subjectid
assert_equal @prediction.compounds.size, 4
compound = OpenTox::Compound.new "http://ot-dev.in-silico.ch/compound/InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17)"
assert_equal @prediction.value(compound), nil
assert_equal @prediction.measured_activities(compound).first, true
@prediction.delete(@@subjectid)
@lazar.delete(@@subjectid)
end
=begin
=end
end
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