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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.mini.csv")
assert_equal dataset.uri.uri?, true
model_uri = OpenTox::Model::Lazar.create :dataset_uri => dataset.uri, :feature_generation_uri => File.join($algorithm[:uri],"descriptor","physchem"), :descriptors => [ "Openbabel.atoms", "Openbabel.bonds", "Openbabel.dbonds", "Openbabel.HBA1", "Openbabel.HBA2", "Openbabel.HBD", "Openbabel.MP", "Openbabel.MR", "Openbabel.MW", "Openbabel.nF", "Openbabel.sbonds", "Openbabel.tbonds", "Openbabel.TPSA"]
puts model_uri
model = OpenTox::Model::Lazar.new model_uri
assert_equal model_uri.uri?, true
prediction_uri = model.predict :compound_uri => "#{$compound[:uri]}/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
prediction = OpenTox::Dataset.new prediction_uri
assert_equal prediction.uri.uri?, true
#TODO check correct prediction
puts prediction.uri
end
end
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