diff options
Diffstat (limited to 'test/descriptor.rb')
| -rw-r--r-- | test/descriptor.rb | 14 |
1 files changed, 7 insertions, 7 deletions
diff --git a/test/descriptor.rb b/test/descriptor.rb index 1143b87..2d6ff08 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -20,10 +20,11 @@ class DescriptorTest < MiniTest::Test def test_smarts c = OpenTox::Compound.from_smiles "N=C=C1CCC(=F=FO)C1" - s = Smarts.find_or_create_by(:smarts => "FF") + File.open("tmp.png","w+"){|f| f.puts c.png} + s = Smarts.find_or_create_by(:smarts => "F=F") result = OpenTox::Algorithm::Descriptor.smarts_match c, s assert_equal [1], result - smarts = ["CC", "C", "C=C", "CO", "FF", "C1CCCC1", "NN"].collect{|s| Smarts.find_or_create_by(:smarts => s)} + smarts = ["CC", "C", "C=C", "CO", "F=F", "C1CCCC1", "NN"].collect{|s| Smarts.find_or_create_by(:smarts => s)} result = OpenTox::Algorithm::Descriptor.smarts_match c, smarts assert_equal [1, 1, 1, 0, 1, 1, 0], result smarts_count = [10, 6, 2, 0, 2, 10, 0] @@ -34,7 +35,7 @@ class DescriptorTest < MiniTest::Test def test_compound_openbabel_single c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = OpenTox::Algorithm::Descriptor.physchem c, ["Openbabel.logP"] - assert_equal [1.12518], result + assert_equal 1.12518, result.first end def test_compound_cdk_single @@ -65,10 +66,9 @@ class DescriptorTest < MiniTest::Test def test_compound_descriptor_parameters c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" - result = OpenTox::Algorithm::Descriptor.physchem c, [ "Openbabel.logP", "Cdk.AtomCount", "Cdk.CarbonTypes", "Joelib.LogP" ], true - assert_equal 12, result.last.size - assert_equal ["Openbabel.logP", "Cdk.AtomCount.nAtom", "Cdk.CarbonTypes.C1SP1", "Cdk.CarbonTypes.C2SP1", "Cdk.CarbonTypes.C1SP2", "Cdk.CarbonTypes.C2SP2", "Cdk.CarbonTypes.C3SP2", "Cdk.CarbonTypes.C1SP3", "Cdk.CarbonTypes.C2SP3", "Cdk.CarbonTypes.C3SP3", "Cdk.CarbonTypes.C4SP3", "Joelib.LogP"], result.first - assert_equal [1.12518, 17, 1, 0, 0, 1, 0, 2, 1, 1, 0, 2.65908], result.last + result = OpenTox::Algorithm::Descriptor.physchem c, [ "Openbabel.logP", "Cdk.AtomCount", "Cdk.CarbonTypes", "Joelib.LogP" ]#, true + assert_equal 12, result.size + assert_equal [1.12518, 17.0, 1, 0, 0, 1, 0, 2, 1, 1, 0, 2.65908], result#.last end def test_dataset_descriptor_parameters |