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| author | Christoph Helma <helma@in-silico.ch> | 2015-08-19 12:57:23 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2015-08-19 12:57:23 +0200 |
| commit | 36e10aa98a3d19a78a1889857262abe338a05eef (patch) | |
| tree | 38ac1c2e03ade553ea3402d79934c295e76ce6c9 /test/compound.rb | |
| parent | 4067d78c78c1f503b5f21d043ece8042260a3d78 (diff) | |
libfminer rpath fixed, installation instructions
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 5 |
1 files changed, 2 insertions, 3 deletions
diff --git a/test/compound.rb b/test/compound.rb index 40b9f9e..7265ef5 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -40,6 +40,7 @@ class CompoundTest < MiniTest::Test def test_sdf_export c = OpenTox::Compound.from_smiles "CC=O" +print c.sdf assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf end @@ -51,7 +52,6 @@ class CompoundTest < MiniTest::Test File.unlink(testbild) end - # OpenBabel segfaults randomly during inchikey calculation def test_inchikey c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" p c @@ -94,8 +94,7 @@ class CompoundTest < MiniTest::Test def test_openbabel_segfault inchi = "InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19?/m1/s1" - #r = `echo "#{inchi}" | babel -iinchi - -oinchi` c = Compound.from_inchi(inchi) - assert_nil c + assert_equal inchi, c.inchi end end |