diff options
Diffstat (limited to 'test/compound.rb')
-rw-r--r-- | test/compound.rb | 15 |
1 files changed, 2 insertions, 13 deletions
diff --git a/test/compound.rb b/test/compound.rb index 19f51fd..bdfb749 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -111,20 +111,9 @@ print c.sdf assert_equal 100.15888, c.molecular_weight end - def test_mg_conversions - # TODO fix! - skip - c = OpenTox::Compound.from_smiles "O" - mw = c.molecular_weight - assert_equal 18.01528, mw - assert_equal 0.8105107141417474, c.logmmol_to_mg(4.34688225631145, mw) - assert_equal 9007.64, c.mmol_to_mg(500, mw) - assert_equal 2437.9999984148976, c.logmg_to_mg(3.387033701) - end - def test_physchem c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C" - assert_equal PhysChem::OPENBABEL.size, c.properties.size - assert_equal PhysChem::OPENBABEL.size, c.properties([PhysChem::OPENBABEL]).size + properties = c.calculate_properties(PhysChem.openbabel_descriptors) + assert_equal PhysChem::OPENBABEL.size, properties.size end end |