diff options
Diffstat (limited to 'application.rb')
-rw-r--r-- | application.rb | 9 |
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 |