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author | Christoph Helma <helma@in-silico.ch> | 2015-09-16 16:52:18 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2015-09-16 16:52:18 +0200 |
commit | 2fdecbed76c4db8dfe3f10f825fed9772e653197 (patch) | |
tree | 30dab434f983dc91f162a481b51936f548296ced /test | |
parent | d3a4c309d48b794f2f60f44bb9a3d94f402cc82f (diff) |
generic openbabel fingerprints
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 |