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require_relative "setup.rb"
class DescriptorLongTest < MiniTest::Test
def test_dataset_all
# TODO: improve CDK descriptor calculation speed or add timeout
skip "CDK descriptor calculation takes too long for some compounds"
dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.mini.csv")
d = OpenTox::Algorithm::Descriptor.physchem dataset
assert_equal dataset.compounds, d.compounds
assert_equal 332, d.features.size
assert_equal 332, d.data_entries.first.size
d.delete
end
def test_dataset_openbabel
# TODO: improve CDK descriptor calculation speed or add timeout
dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.mini.csv")
d = Algorithm::Descriptor.physchem dataset, Algorithm::Descriptor::OBDESCRIPTORS.keys
assert_equal dataset.compounds, d.compounds
size = Algorithm::Descriptor::OBDESCRIPTORS.keys.size
assert_equal size, d.features.size
assert_equal size, d.data_entries.first.size
d.delete
end
end
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