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author | Christoph Helma <helma@in-silico.ch> | 2015-09-23 14:51:41 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2015-09-23 14:51:41 +0200 |
commit | d5bf97c2cb999539c56bf59aa1d7d3286745be84 (patch) | |
tree | 91d5ab3fd9641c7349d45356d43aef867e4bee92 /test/compound.rb | |
parent | 259cd085e053193b4c166495ae1af35cfa94bcf6 (diff) |
validations fixed (all models were executed with default parameters)
Diffstat (limited to 'test/compound.rb')
-rw-r--r-- | test/compound.rb | 12 |
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 |