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authorChristoph Helma <helma@in-silico.ch>2015-09-16 16:52:18 +0200
committerChristoph Helma <helma@in-silico.ch>2015-09-16 16:52:18 +0200
commit2fdecbed76c4db8dfe3f10f825fed9772e653197 (patch)
tree30dab434f983dc91f162a481b51936f548296ced /test
parentd3a4c309d48b794f2f60f44bb9a3d94f402cc82f (diff)
generic openbabel fingerprints
Diffstat (limited to 'test')
-rw-r--r--test/compound.rb11
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