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author | Christoph Helma <helma@in-silico.ch> | 2016-05-09 15:44:29 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-05-09 15:44:29 +0200 |
commit | c1be8fe66f640d44dbbc9bfe5212733994bfb9c5 (patch) | |
tree | 42758f48d01958286dd9c6ef02f1669a5b6abdbd /test/descriptor.rb | |
parent | 611bac891177f8d9185d45486dd574b6ef4d1912 (diff) |
physchem crossvalidation fixed, test_compound_descriptor_parameters assertions fixed
Diffstat (limited to 'test/descriptor.rb')
-rw-r--r-- | test/descriptor.rb | 13 |
1 files changed, 12 insertions, 1 deletions
diff --git a/test/descriptor.rb b/test/descriptor.rb index 7c2cf8b..cd0c1ff 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -63,10 +63,21 @@ class DescriptorTest < MiniTest::Test end def test_compound_descriptor_parameters + PhysChem.descriptors c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = c.physchem [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)} assert_equal 3, result.size - assert_equal [1.12518, 17.0, 2.65908], result.values.collect{|v| v.round 5} + result.each do |fid,v| + feature = Feature.find(fid) + case feature.name + when "Openbabel.logP" + assert_equal 1.12518, v.round(5) + when "Cdk.AtomCount.nAtom" + assert_equal 17.0, v.round(5) + when "Joelib.LogP" + assert_equal 2.65908, v.round(5) + end + end end end |