diff options
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 19 |
1 files changed, 13 insertions, 6 deletions
diff --git a/test/compound.rb b/test/compound.rb index 17841d1..70271fc 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -31,15 +31,24 @@ class CompoundTest < MiniTest::Test assert_equal "c1ccccc1", c.smiles end + def test_sdf_import + c = OpenTox::Compound.from_sdf File.read(File.join DATA_DIR, "acetaldehyde.sdf") + assert_equal "InChI=1S/C2H4O/c1-2-3/h2H,1H3", c.inchi + assert_equal "CC=O", c.smiles + assert c.names.include? "Acetylaldehyde" + end + + def test_sdf_export + c = OpenTox::Compound.from_smiles "CC=O" + assert_match /7 6 0 0 0 0 0 0 0 0999 V2000/, c.sdf + end + def test_compound_image c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" testbild = "/tmp/testbild.png" - f = File.open(testbild, "w") - f.puts c.png - f.close + File.open(testbild, "w"){|f| f.puts c.png} assert_match "image/png", `file -b --mime-type /tmp/testbild.png` File.unlink(testbild) - #assert_match /^\x89PNG/, c.png #32bit only? end # OpenBabel segfaults randomly during inchikey calculation @@ -47,8 +56,6 @@ class CompoundTest < MiniTest::Test c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" assert_equal "UHOVQNZJYSORNB-UHFFFAOYSA-N", c.inchikey end -=begin -=end def test_cid c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" |