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-rw-r--r--test/classification.rb41
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-require_relative "setup.rb"
-
-class LazarClassificationTest < MiniTest::Test
-
- def test_lazar_classification
- training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
- model = Model::LazarClassification.create training_dataset
-
- [ {
- :compound => OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"),
- :prediction => "false",
- :confidence => 0.25281385281385277,
- :nr_neighbors => 11
- },{
- :compound => OpenTox::Compound.from_smiles("c1ccccc1NN"),
- :prediction => "false",
- :confidence => 0.3639589577089577,
- :nr_neighbors => 14
- } ].each do |example|
- prediction = model.predict example[:compound]
- assert_equal example[:prediction], prediction[:value]
- #assert_equal example[:confidence], prediction[:confidence]
- #assert_equal example[:nr_neighbors], prediction[:neighbors].size
- end
-
- compound = Compound.from_smiles "CCO"
- prediction = model.predict compound
- assert_equal ["false"], prediction[:database_activities]
- assert_equal "true", prediction[:value]
-
- # make a dataset prediction
- compound_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv")
- prediction = model.predict compound_dataset
- assert_equal compound_dataset.compounds, prediction.compounds
-
- assert_equal "Could not find similar compounds with experimental data in the training dataset.", prediction.data_entries[7][3]
- assert_equal "1 compounds have been removed from neighbors, because they have the same structure as the query compound.", prediction.data_entries[14][3]
- # cleanup
- [training_dataset,model,compound_dataset].each{|o| o.delete}
- end
-end