add basic compound request

2 files changed, 64 insertions, 0 deletions

diff --git a/application.rb b/application.rb
index 382a183..092369e 100644
--- a/application.rb
+++ b/application.rb
@@ -89,3 +89,28 @@ get "/algorithm/descriptor/?:descriptor?" do
   end
 end
 
+get %r{/compound/(.+)} do |inchi|
+  inchi = "InChI=#{inchi}" unless inchi.match(/^InChI/)
+  compound = OpenTox::Compound.from_inchi inchi
+  response['Content-Type'] = @accept
+  case @accept
+  when "application/json"
+    return compound.to_json
+  when "chemical/x-daylight-smiles"
+    return compound.smiles
+  when "chemical/x-inchi"
+    return compound.inchi
+  when "chemical/x-mdl-sdfile"
+    return compound.sdf
+  when "chemical/x-mdl-molfile"
+  when "image/png"
+    return compound.png
+  when "image/svg+xml"
+    return compound.svg
+  when "text/plain"
+    return "#{compound.names}\n"
+  else
+    return compound.inspect
+  end
+end
+
diff --git a/test/compound.rb b/test/compound.rb
index 914b645..01cd9b5 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -8,7 +8,46 @@ class CompoundTest < MiniTest::Test
   def test_00_get_inchi
     res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "chemical/x-inchi"}
     assert_equal res.code, 200
+    assert_equal res, "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
+  end
 
+  def test_01_get_smiles
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "chemical/x-daylight-smiles"}
+    assert_equal res.code, 200
+    assert_equal res, "c1ccccc1"
+  end
+
+  def test_02_get_sdf
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "chemical/x-mdl-sdfile"}
+    assert_equal res.code, 200
+    assert res.include?("OpenBabel10191511303D")
+  end
+
+  def test_03_get_png
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "image/png"}
+    assert_equal res.code, 200
+    assert_equal "image/png", res.headers[:content_type]
+  end
+
+  def test_04_get_svg
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "image/svg+xml"}
+    assert_equal res.code, 200
+    assert res.include?("<svg version=")
+  end
+
+  def test_05_get_json
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "application/json"}
+    assert_equal res.code, 200
+    assert res.include?("{\"_id\":{\"$oid\":")
+    js = JSON.parse res
+    assert_equal js["chemblid"], "CHEMBL581676"
+  end
+
+  def test_06_get_names
+    res = RestClientWrapper.get File.join($compound_uri, $compound[0]), {}, {:accept => "text/plain"}
+    assert_equal res.code, 200
+    assert res.include?("Benzene")
+    assert res.include?("401765_ALDRICH")
   end
 
 end