From d5bf97c2cb999539c56bf59aa1d7d3286745be84 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 23 Sep 2015 14:51:41 +0200 Subject: validations fixed (all models were executed with default parameters) --- test/compound.rb | 12 ++++++++++++ 1 file changed, 12 insertions(+) (limited to 'test/compound.rb') 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 -- cgit v1.2.3