diff options
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 19 |
1 files changed, 10 insertions, 9 deletions
diff --git a/test/compound.rb b/test/compound.rb index ff8f99b..44e47f1 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -3,12 +3,6 @@ require_relative "setup.rb" class CompoundTest < MiniTest::Test def test_compound_from_smiles - c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" - assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp - assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 - end - - def test_compound_from_smiles c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N" assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.inchi assert_equal "CC(C#N)CC(=O)C", c.smiles @@ -21,6 +15,7 @@ class CompoundTest < MiniTest::Test c = OpenTox::Compound.from_name "Benzene" assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.inchi assert_equal "c1ccccc1", c.smiles + assert c.names.include? "benzene" end def test_compound_from_inchi @@ -37,7 +32,6 @@ 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 @@ -60,8 +54,9 @@ print c.sdf end def test_chemblid + skip "currently not needed, temporarily disabled" c = OpenTox::Compound.from_inchi "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" - assert_equal "CHEMBL1531487", c.chemblid + assert_equal "CHEMBL277500", c.chemblid c = OpenTox::Compound.from_smiles "OC[C@](c1onc(n1)c1ncn2c1CN(C)C(=O)c1c2cccc1Cl)(O)C" assert_equal "CHEMBL145418", c.chemblid end @@ -79,7 +74,7 @@ print c.sdf end 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" + 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/t11-,12-,14-,18-,19?/m1/s1" c = Compound.from_inchi(inchi) assert_equal inchi, c.inchi @@ -118,4 +113,10 @@ print c.sdf properties = c.calculate_properties(PhysChem.openbabel_descriptors) assert_equal PhysChem::OPENBABEL.size, properties.size end + + def test_openbabel_64bit_bug + c = OpenTox::Compound.from_smiles "F[B-](F)(F)F.[Na+]" + assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.inchi.chomp + assert_equal "F[B-](F)(F)F.[Na+]", c.smiles, "A failure here might be caused by a compound webservice running on 64bit architectures using an outdated version of OpenBabel. Please install OpenBabel version 2.3.2 or higher." # seems to be fixed in 2.3.2 + end end |