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Diffstat (limited to 'test/lazar-physchem.rb')
| -rw-r--r-- | test/lazar-physchem.rb | 22 |
1 files changed, 0 insertions, 22 deletions
diff --git a/test/lazar-physchem.rb b/test/lazar-physchem.rb deleted file mode 100644 index 066460a..0000000 --- a/test/lazar-physchem.rb +++ /dev/null @@ -1,22 +0,0 @@ -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 |