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require_relative "setup.rb"
class LazarPhyschemDescriptorTest < MiniTest::Test
def test_lazar_pc_descriptors
dataset = OpenTox::Dataset.new
dataset.upload File.join(DATA_DIR,"EPAFHM.medi.csv")
assert_equal dataset.uri.uri?, true
puts dataset.uri
model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => File.join($algorithm[:uri],"descriptor","physchem"), :descriptors => [ "Openbabel.atoms", "Openbabel.bonds", "Openbabel.dbonds", "Openbabel.HBA1", "Openbabel.HBA2", "Openbabel.HBD", "Openbabel.MP", "Openbabel.MR", "Openbabel.MW", "Openbabel.nF", "Openbabel.sbonds", "Openbabel.tbonds", "Openbabel.TPSA"]
# model_uri = "http://localhost:8085/model/437f008a-ca0f-4a85-83c1-d851ef2be60c"
puts model_uri
model = OpenTox::Model::Lazar.new model_uri
assert_equal model_uri.uri?, true
puts model.predicted_variable
compound_uri = "#{$compound[:uri]}/InChI=1S/C13H8Cl2O2/c14-12-5-4-11(7-13(12)15)17-10-3-1-2-9(6-10)8-16/h1-8H"
prediction_uri = model.predict :compound_uri => compound_uri
# prediction_uri = "http://localhost:8083/dataset/1e2d48d2-f720-4575-b192-524586630ac3"
prediction = OpenTox::Dataset.new prediction_uri
assert_equal prediction.uri.uri?, true
puts prediction.uri
assert prediction.features.collect{|f| f.uri}.include?(model.predicted_variable),"prediction feature #{model.predicted_variable} not included prediction dataset #{prediction.features.collect{|f| f.uri}}"
assert prediction.compounds.collect{|c| c.uri}.include?(compound_uri),"compound #{compound_uri} not included in prediction dataset #{prediction.compounds.collect{|c| c.uri}}"
assert_equal 1,prediction.compound_indices(compound_uri).size,"compound should only be once in the dataset"
predicted_value = prediction.data_entry_value(prediction.compound_indices(compound_uri).first,model.predicted_variable) #[model.predicted_variable]
puts predicted_value
assert predicted_value > 0.01
assert predicted_value < 0.1
end
end
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