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author | Christoph Helma <helma@in-silico.ch> | 2016-05-06 12:49:28 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-05-06 12:49:28 +0200 |
commit | 51f57e2858b60bed74ebcc97189b2188c900c283 (patch) | |
tree | a3be50b410e45fad3f33e956bb302c66e0370226 /test/descriptor.rb | |
parent | ab7b37541b4f8a762be737009631d3eefd898b4a (diff) |
dataset tests cleanup
Diffstat (limited to 'test/descriptor.rb')
-rw-r--r-- | test/descriptor.rb | 4 |
1 files changed, 4 insertions, 0 deletions
diff --git a/test/descriptor.rb b/test/descriptor.rb index d7d1385..7c2cf8b 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -26,11 +26,14 @@ class DescriptorTest < MiniTest::Test def test_compound_openbabel_single c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" + PhysChem.openbabel_descriptors # required for descriptor initialisation, TODO: move into libs + PhysChem.find_or_create_by(:name => "Openbabel.logP") result = c.physchem [PhysChem.find_or_create_by(:name => "Openbabel.logP")] assert_equal 1.12518, result.first.last.round(5) end def test_compound_cdk_single + PhysChem.cdk_descriptors # required for descriptor initialisation, TODO: move into libs c = OpenTox::Compound.from_smiles "c1ccccc1" result = c.physchem [PhysChem.find_or_create_by(:name => "Cdk.AtomCount.nAtom")] assert_equal 12, result.first.last @@ -44,6 +47,7 @@ class DescriptorTest < MiniTest::Test end def test_compound_joelib_single + PhysChem.joelib_descriptors # required for descriptor initialisation, TODO: move into libs c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" result = c.physchem [PhysChem.find_or_create_by(:name => "Joelib.LogP")] assert_equal 2.65908, result.first.last |