initial openbabel services added

2 files changed, 29 insertions, 0 deletions

diff --git a/application.rb b/application.rb
index 5309060..a32cb8f 100644
--- a/application.rb
+++ b/application.rb
@@ -5,6 +5,7 @@ require 'opentox-ruby-api-wrapper'
 
 #require 'smarts.rb'
 #require 'similarity.rb'
+require 'openbabel.rb'
 require 'fminer.rb'
 require 'lazar.rb'
 
diff --git a/openbabel.rb b/openbabel.rb
new file mode 100644
index 0000000..a261866
--- /dev/null
+++ b/openbabel.rb
@@ -0,0 +1,28 @@
+get '/openbabel/:smiles/:property/?' do 
+	obconversion = OpenBabel::OBConversion.new
+	obmol = OpenBabel::OBMol.new
+	obconversion.set_in_and_out_formats 'smi', 'can'
+	case params[:property]
+	when 'logP'
+		#logP = OpenBabel::OBLogP.new
+		#logP.predict(obmol)
+		"not yet implemented"
+	when 'psa'
+		#psa = OpenBabel::OBPSA.new
+		"not yet implemented"
+	when 'mr'
+		#mr = OpenBabel::OBMR.new
+		"not yet implemented"
+	else
+		begin
+			obconversion.read_string obmol, params[:smiles]
+		rescue
+			halt 404, "Incorrect Smiles string #{params[:smiles]}"
+		end
+		begin
+			eval("obmol.#{params[:property]}").to_s
+		rescue
+			halt 404, "Could not calculate property #{params[:property]}"
+		end
+	end
+end