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require_relative "setup.rb"
class LazarPhyschemDescriptorTest < MiniTest::Test
def test_epafhm
# check available descriptors
@descriptors = OpenTox::Algorithm::Descriptor::DESCRIPTORS.keys
assert_equal 111,@descriptors.size,"wrong number of physchem descriptors"
@descriptor_values = OpenTox::Algorithm::Descriptor::DESCRIPTOR_VALUES
# select descriptors for test
@num_features_offset = 0
@descriptors.keep_if{|x| x=~/^Openbabel\./}
@descriptors.delete("Openbabel.L5") # TODO Openbabel.L5 does not work, investigate!!!
puts "Descriptors: #{@descriptors}"
# UPLOAD DATA
training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
puts "Dataset: "+training_dataset.id
# feature_dataset = Algorithm::Descriptor.physchem training_dataset, @descriptors
model = Model::LazarRegression.create training_dataset#, feature_dataset
#p model
compound = Compound.from_smiles "CC(C)(C)CN"
prediction = model.predict compound
p prediction
end
end
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