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-rw-r--r--test/compound.rb15
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