diff options
author | Christoph Helma <helma@in-silico.ch> | 2013-03-26 10:56:04 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2013-03-26 10:56:04 +0100 |
commit | a54db46684680d98311631804eca367cc949a715 (patch) | |
tree | 283b8c5f256e8605131cbfeae2217a77d0288ca7 /lib/compound.rb | |
parent | 4ba2cc9849473f97baf75195bb36c5057f1c58d4 (diff) |
code cleanup and refactoring.
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 12 |
1 files changed, 5 insertions, 7 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index a0d6ec7..5d77dec 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -10,23 +10,21 @@ module OpenTox # compound = OpenTox::Compound.from_smiles("c1ccccc1") # @param [String] smiles Smiles string # @return [OpenTox::Compound] Compound - def self.from_smiles service_uri, smiles, subjectid=nil - #@smiles = smiles + def self.from_smiles smiles, subjectid=nil Compound.new RestClientWrapper.post(service_uri, smiles, {:content_type => 'chemical/x-daylight-smiles', :subjectid => subjectid}) end # Create a compound from inchi string # @param [String] smiles InChI string # @return [OpenTox::Compound] Compound - def self.from_inchi service_uri, inchi, subjectid=nil - #@inchi = inchi + def self.from_inchi inchi, subjectid=nil Compound.new RestClientWrapper.post(service_uri, inchi, {:content_type => 'chemical/x-inchi', :subjectid => subjectid}) end # Create a compound from sdf string # @param [String] smiles SDF string # @return [OpenTox::Compound] Compound - def self.from_sdf service_uri, sdf, subjectid=nil + def self.from_sdf sdf, subjectid=nil Compound.new RestClientWrapper.post(service_uri, sdf, {:content_type => 'chemical/x-mdl-sdfile', :subjectid => subjectid}) end @@ -36,7 +34,7 @@ module OpenTox # @param [String] name name can be also an InChI/InChiKey, CAS number, etc # @return [OpenTox::Compound] Compound # - def self.from_name service_uri, name, subjectid=nil + def self.from_name name, subjectid=nil @inchi = RestClientWrapper.get File.join(CACTUS_URI,URI.escape(name),"stdinchi") Compound.new RestClientWrapper.post(service_uri, @inchi, {:content_type => 'chemical/x-inchi', :subjectid => subjectid}) end @@ -216,7 +214,7 @@ module OpenTox end end end - return smarts_hits + smarts_hits end # Provided for backward compatibility |