diff options
Diffstat (limited to 'test/descriptor.rb')
| -rw-r--r-- | test/descriptor.rb | 31 |
1 files changed, 15 insertions, 16 deletions
diff --git a/test/descriptor.rb b/test/descriptor.rb index ac5477f..89ea457 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -20,44 +20,44 @@ class DescriptorTest < MiniTest::Test def test_smarts c = OpenTox::Compound.from_smiles "N=C=C1CCC(=F=FO)C1" result = OpenTox::Algorithm::Descriptor.smarts_match c, "FF" - assert_equal 1, result[c.uri]["FF"] + assert_equal 1, result[c]["FF"] smarts = {"CC"=>1, "C"=>1, "C=C"=>1, "CO"=>0, "FF"=>1, "C1CCCC1"=>1, "NN"=>0} result = OpenTox::Algorithm::Descriptor.smarts_match c, smarts.keys - assert_equal smarts, result[c.uri] + assert_equal smarts, result[c] smarts_count = {"CC"=>10, "C"=>6, "C=C"=>2, "CO"=>0, "FF"=>2, "C1CCCC1"=>10, "NN"=>0} result = OpenTox::Algorithm::Descriptor.smarts_count c, smarts_count.keys - assert_equal smarts_count, result[c.uri] + assert_equal smarts_count, result[c] end 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, result[c.uri].size - assert_equal 1.12518, result[c.uri]["Openbabel.logP"] + assert_equal 1, result[c].size + assert_equal 1.12518, result[c]["Openbabel.logP"] end def test_compound_cdk_single c = OpenTox::Compound.from_smiles "c1ccccc1" result = OpenTox::Algorithm::Descriptor.physchem c, ["Cdk.AtomCount"] - assert_equal 12, result[c.uri]["Cdk.AtomCount.nAtom"] + assert_equal 12, result[c]["Cdk.AtomCount.nAtom"] c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = OpenTox::Algorithm::Descriptor.physchem c, ["Cdk.AtomCount"] - assert_equal 17, result[c.uri]["Cdk.AtomCount.nAtom"] + assert_equal 17, result[c]["Cdk.AtomCount.nAtom"] result = OpenTox::Algorithm::Descriptor.physchem c, ["Cdk.CarbonTypes"] c_types = {"Cdk.CarbonTypes.C1SP1"=>1, "Cdk.CarbonTypes.C2SP1"=>0, "Cdk.CarbonTypes.C1SP2"=>0, "Cdk.CarbonTypes.C2SP2"=>1, "Cdk.CarbonTypes.C3SP2"=>0, "Cdk.CarbonTypes.C1SP3"=>2, "Cdk.CarbonTypes.C2SP3"=>1, "Cdk.CarbonTypes.C3SP3"=>1, "Cdk.CarbonTypes.C4SP3"=>0} - assert_equal c_types, result[c.uri] + assert_equal c_types, result[c] end def test_compound_joelib_single c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = OpenTox::Algorithm::Descriptor.physchem c, ["Joelib.LogP"] - assert_equal 2.65908, result[c.uri]["Joelib.LogP"] + assert_equal 2.65908, result[c]["Joelib.LogP"] end def test_compound_all c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = OpenTox::Algorithm::Descriptor.physchem c - assert_equal 332, result[c.uri].size + assert_equal 332, result[c].size { "Cdk.LongestAliphaticChain.nAtomLAC"=>5, "Joelib.count.HeavyBonds"=>7, @@ -65,25 +65,24 @@ class DescriptorTest < MiniTest::Test #"Cdk.LengthOverBreadthDescriptor.LOBMAX"=>1.5379006098352144, #"Joelib.GeometricalShapeCoefficient"=>5.210533887682899, }.each do |d,v| - assert_equal v, result[c.uri][d] + assert_equal v, result[c][d] end end 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" ] - assert_equal 12, result[c.uri].size + assert_equal 12, result[c].size expect = {"Openbabel.logP"=>1.12518, "Cdk.AtomCount.nAtom"=>17, "Cdk.CarbonTypes.C1SP1"=>1, "Cdk.CarbonTypes.C2SP1"=>0, "Cdk.CarbonTypes.C1SP2"=>0, "Cdk.CarbonTypes.C2SP2"=>1, "Cdk.CarbonTypes.C3SP2"=>0, "Cdk.CarbonTypes.C1SP3"=>2, "Cdk.CarbonTypes.C2SP3"=>1, "Cdk.CarbonTypes.C3SP3"=>1, "Cdk.CarbonTypes.C4SP3"=>0, "Joelib.LogP"=>2.65908} - assert_equal expect, result[c.uri] + assert_equal expect, result[c] end def test_dataset_descriptor_parameters dataset = OpenTox::Dataset.new dataset.upload File.join(DATA_DIR,"hamster_carcinogenicity.mini.csv") d = OpenTox::Algorithm::Descriptor.physchem dataset, [ "Openbabel.logP", "Cdk.AtomCount", "Cdk.CarbonTypes", "Joelib.LogP" ] - assert_equal dataset.compounds.size, d.data_entries.size - assert_equal 12, d.data_entries[0].size - d.delete + assert_equal dataset.compounds.size, d.keys.size + assert_equal 12, d.first.last.size end end |