diff options
Diffstat (limited to 'test')
-rw-r--r-- | test/compound.rb | 11 |
1 files changed, 11 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb index 06c19a2..6deba4e 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -97,4 +97,15 @@ print c.sdf c = Compound.from_inchi(inchi) assert_equal inchi, c.inchi end + + def test_openbabel_fingerprint + [ + "CC(=O)CC(C)C#N", + "CC(=O)CC(C)C", + "C(=O)CC(C)C#N", + ].each do |smi| + c = OpenTox::Compound.from_smiles smi + assert_equal c.openbabel_fingerprint("FP4").size, c.fp4.size + end + end end |