pubchem pathway prediction implemented

1 files changed, 5 insertions, 4 deletions

diff --git a/application.rb b/application.rb
index 09f3188..2a77013 100644
--- a/application.rb
+++ b/application.rb
@@ -6,16 +6,17 @@ require "./pubchem.rb"
 also_reload './pubchem.rb'
 
 get '/?' do
-=begin
-  @compound = PubChem::Compound.new
+  #@neighbors = OpenTox::PubChemNeighbors.new
   smiles = "OC(=O)C1=C(C=CC=C1)OC(=O)C"
   #smiles = "c1cc(CC)ccc1"
   #smiles = "CC(=O)Nc1ccc(O)cc1"
   smiles = "C1=CC(=C(C=C1Cl)Cl)OCC(=O)O"
   #@compound.from_smiles smiles
-  @compound.get_neighbors smiles
+  #@neighbors.from_smiles smiles
+=begin
   File.open("compound.yaml","w+"){|f| f.puts @compound.to_yaml}
-=end
   @compound = YAML.load_file "compound.yaml"
+=end
+  @neighbors = YAML.load_file "search.yaml"
   haml :index
 end