summaryrefslogtreecommitdiff
path: root/test/compound.rb
diff options
context:
space:
mode:
authorChristoph Helma <helma@in-silico.ch>2015-09-23 14:51:41 +0200
committerChristoph Helma <helma@in-silico.ch>2015-09-23 14:51:41 +0200
commitd5bf97c2cb999539c56bf59aa1d7d3286745be84 (patch)
tree91d5ab3fd9641c7349d45356d43aef867e4bee92 /test/compound.rb
parent259cd085e053193b4c166495ae1af35cfa94bcf6 (diff)
validations fixed (all models were executed with default parameters)
Diffstat (limited to 'test/compound.rb')
-rw-r--r--test/compound.rb12
1 files changed, 12 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb
index 6a3c696..b33a643 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -134,4 +134,16 @@ print c.sdf
end
end
end
+
+ def test_mna
+ c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
+ p c.mna 4
+ end
+
+ def test_mpd
+ c = OpenTox::Compound.from_smiles "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F"
+ assert 13, c.mpd.size
+ assert 7, c.mpd.uniq.size
+ assert_equal c.mpd, c.openbabel_fingerprint("mpd")
+ end
end