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require_relative "setup.rb"
class LazarPhyschemDescriptorTest < MiniTest::Test
def test_epafhm
skip
@descriptors = OpenTox::Algorithm::Descriptor::OBDESCRIPTORS.keys
refute_empty @descriptors
# UPLOAD DATA
training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
feature_dataset = Algorithm::Descriptor.physchem training_dataset, @descriptors
scaled_feature_dataset = feature_dataset.scale
model = Model::LazarRegression.create training_dataset
model.neighbor_algorithm = "physchem_neighbors"
model.neighbor_algorithm_parameters = {
:feature_calculation_algorithm => "OpenTox::Algorithm::Descriptor.physchem",
:descriptors => @descriptors,
:feature_dataset_id => scaled_feature_dataset.id,
:min_sim => 0.3
}
model.save
compound = Compound.from_smiles "CC(C)(C)CN"
prediction = model.predict compound
refute_nil prediction[:value]
refute_nil prediction[:confidence]
prediction[:neighbors].each do |line|
assert_operator line[1], :>, 0.3
end
end
end
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