diff options
author | Christoph Helma <helma@in-silico.ch> | 2013-07-10 14:36:39 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2013-07-10 14:36:39 +0200 |
commit | ddb83b4302e8628b333402d24e3e05fc90b3faef (patch) | |
tree | 39c8645d09f6e1ecee1d97ae4faa21e399e17ad4 /lib/compound.rb | |
parent | 3262e3cf2ed1ce896dcd11d9c1bde5222ea720ce (diff) |
subjectids partially removed
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 17 |
1 files changed, 8 insertions, 9 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 82f0d73..9d99ae9 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -1,4 +1,3 @@ -#require "openbabel" CACTUS_URI="http://cactus.nci.nih.gov/chemical/structure/" module OpenTox @@ -15,22 +14,22 @@ module OpenTox # compound = OpenTox::Compound.from_smiles("c1ccccc1") # @param [String] smiles Smiles string # @return [OpenTox::Compound] Compound - def self.from_smiles smiles, subjectid=nil - Compound.new RestClientWrapper.post(service_uri, smiles, {:content_type => 'chemical/x-daylight-smiles', :subjectid => subjectid}) + def self.from_smiles smiles + Compound.new RestClientWrapper.post(service_uri, smiles, {:content_type => 'chemical/x-daylight-smiles'}) end # Create a compound from inchi string # @param inchi [String] smiles InChI string # @return [OpenTox::Compound] Compound - def self.from_inchi inchi, subjectid=nil - Compound.new RestClientWrapper.post(service_uri, inchi, {:content_type => 'chemical/x-inchi', :subjectid => subjectid}) + def self.from_inchi inchi + Compound.new RestClientWrapper.post(service_uri, inchi, {:content_type => 'chemical/x-inchi'}) end # Create a compound from sdf string # @param sdf [String] smiles SDF string # @return [OpenTox::Compound] Compound - def self.from_sdf sdf, subjectid=nil - Compound.new RestClientWrapper.post(service_uri, sdf, {:content_type => 'chemical/x-mdl-sdfile', :subjectid => subjectid}) + def self.from_sdf sdf + Compound.new RestClientWrapper.post(service_uri, sdf, {:content_type => 'chemical/x-mdl-sdfile'}) end # Create a compound from name. Relies on an external service for name lookups. @@ -38,9 +37,9 @@ module OpenTox # compound = OpenTox::Compound.from_name("Benzene") # @param name [String] can be also an InChI/InChiKey, CAS number, etc # @return [OpenTox::Compound] Compound - def self.from_name name, subjectid=nil + def self.from_name name @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}) + Compound.new RestClientWrapper.post(service_uri, @inchi, {:content_type => 'chemical/x-inchi'}) end # Get InChI |