diff options
Diffstat (limited to 'test/compound.rb')
| -rw-r--r-- | test/compound.rb | 24 |
1 files changed, 14 insertions, 10 deletions
diff --git a/test/compound.rb b/test/compound.rb index 7573f58..e1167d8 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -1,38 +1,42 @@ require 'test/unit' require File.join(File.expand_path(File.dirname(__FILE__)),"setup.rb") -class CompoundTest < Test::Unit::TestCase +begin + @@service_uri = $compound[:uri] + puts "Service URI is: #{@@service_uri}" +rescue + puts "Configuration Error: $compound[:uri] is not defined in: " + File.join(ENV["HOME"],".opentox","config","test.rb") + exit +end - def setup - @service_uri = "http://ot-dev.in-silico.ch/compound" - end +class CompoundTest < Test::Unit::TestCase def test_compound_from_smiles_0 - c = OpenTox::Compound.from_smiles @service_uri, "F[B-](F)(F)F.[Na+]" + c = OpenTox::Compound.from_smiles @@service_uri, "F[B-](F)(F)F.[Na+]" assert_equal "InChI=1S/BF4.Na/c2-1(3,4)5;/q-1;+1", c.to_inchi assert_equal "[Na+].F[B-](F)(F)F", c.to_smiles # still does not work on 64bit machines end def test_compound_from_smiles_1 - c = OpenTox::Compound.from_smiles @service_uri, "CC(=O)CC(C)C#N" + c = OpenTox::Compound.from_smiles @@service_uri, "CC(=O)CC(C)C#N" assert_equal "InChI=1S/C6H9NO/c1-5(4-7)3-6(2)8/h5H,3H2,1-2H3", c.to_inchi assert_equal "CC(CC(=O)C)C#N", c.to_smiles end def test_compound_from_name - c = OpenTox::Compound.from_name @service_uri, "Benzene" + c = OpenTox::Compound.from_name @@service_uri, "Benzene" assert_equal "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H", c.to_inchi assert_equal "c1ccccc1", c.to_smiles end def test_compound_from_smiles_2 - c = OpenTox::Compound.from_smiles @service_uri, "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F" + c = OpenTox::Compound.from_smiles @@service_uri, "N#[N+]C1=CC=CC=C1.F[B-](F)(F)F" assert_equal "InChI=1S/C6H5N2.BF4/c7-8-6-4-2-1-3-5-6;2-1(3,4)5/h1-5H;/q+1;-1", c.to_inchi assert_equal "N#[N+]c1ccccc1.F[B-](F)(F)F", c.to_smiles end def test_compound_from_inchi - c = OpenTox::Compound.from_inchi @service_uri, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" + c = OpenTox::Compound.from_inchi @@service_uri, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" assert_equal "c1ccccc1", c.to_smiles end @@ -44,7 +48,7 @@ class CompoundTest < Test::Unit::TestCase =begin def test_match_hits - c = OpenTox::Compound.from_smiles @service_uri, "N=C=C1CCC(=F=FO)C1" + c = OpenTox::Compound.from_smiles @@service_uri, "N=C=C1CCC(=F=FO)C1" assert_equal ({"FF"=>2, "CC"=>10, "C"=>6, "C1CCCC1"=>10, "C=C"=>2}), c.match_hits(['CC','F=F','C','C=C','FF','C1CCCC1','OO']) end =end |