From 51f57e2858b60bed74ebcc97189b2188c900c283 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Fri, 6 May 2016 12:49:28 +0200 Subject: dataset tests cleanup --- test/descriptor.rb | 4 ++++ 1 file changed, 4 insertions(+) (limited to 'test/descriptor.rb') 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 -- cgit v1.2.3