summaryrefslogtreecommitdiff
path: root/test/compound.rb
diff options
context:
space:
mode:
Diffstat (limited to 'test/compound.rb')
-rw-r--r--test/compound.rb12
1 files changed, 6 insertions, 6 deletions
diff --git a/test/compound.rb b/test/compound.rb
index ff8f99b..88e837c 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -3,12 +3,6 @@ require_relative "setup.rb"
class CompoundTest < MiniTest::Test
def test_compound_from_smiles
- c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
- assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp
- assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
- end
-
- def test_compound_from_smiles
c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi
assert_equal "CC(C#N)CC(=O)C", c.smiles
@@ -118,4 +112,10 @@ print c.sdf
properties = c.calculate_properties(PhysChem.openbabel_descriptors)
assert_equal PhysChem::OPENBABEL.size, properties.size
end
+
+ def test_openbabel_64bit_bug
+ c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]"
+ assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp
+ assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2
+ end
end