chemspider 0.0.1

data/lib/chem_spider.rb

@@ -0,0 +1,456 @@
+require 'nokogiri'
+
+require 'date'
+require 'net/http'
+require 'uri'
+
+module ChemSpider
+  class << self
+    ##
+    # Returns the result of calling the specified ChemSpider Web service using the HTTP/1.1 "GET" method. 
+    #
+    # @example Convert an InChIKey into a ChemSpider ID.
+    #   ##
+    #   # http://www.chemspider.com/InChI.asmx/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+    #   # => <string xmlns="http://www.chemspider.com/">2157</string>
+    #   #
+    #   ChemSpider.get!(:InChI, :InChIKeyToCSID, { :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N' }, {}, {
+    #     :selector => 'string', 
+    #     :datatype => Integer, 
+    #     :first_child => true,
+    #   })
+    #   #=> 2157
+    #
+    # @example Convert an InChIKey into a ChemSpider ID using a proxy server.
+    #   ##
+    #   # https://www.example.com:443/chemspider/InChI/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+    #   # => <string xmlns="http://www.chemspider.com/">2157</string>
+    #   #
+    #   ChemSpider.get!(:InChI, :InChIKeyToCSID, { :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N' }, {
+    #     :scheme => :https,
+    #     :host => 'www.example.com',
+    #     :port => 443,
+    #     :path_format => '/chemspider/%s/%s',
+    #   }, {
+    #     :selector => 'string', 
+    #     :datatype => Integer, 
+    #     :first_child => true,
+    #   })
+    #   #=> 2157
+    #
+    # @param [#to_s] service_name
+    # @param [#to_s] operation_name
+    # @param [Hash] params (Hash.new)
+    # @option uri_options [#to_s] :scheme ('http')
+    # @option uri_options [#to_s] :host ('www.chemspider.com')
+    # @option uri_options [#to_s] :port (80)
+    # @option uri_options [#to_s] :path (nil)
+    # @option uri_options [#to_s] :path_format ('/%s.asmx/%s')
+    # @option uri_options [#to_s] :query (nil)
+    # @option uri_options [#to_s] :fragment (nil)
+    # @option options [#to_s] :selector (nil)
+    # @option options [Hash, Class, #__attributes__, #new] :datatype (Hash.new)
+    # @option options [Boolean] :first_child (false)
+    #
+    # @return [Object]
+    #
+    # @see ChemSpider#css
+    # @see ChemSpider#uri_for
+    #
+    def get!(service_name, operation_name, params = {}, uri_options = {}, options = {})
+      # construct the URI...
+      uri = uri_for(service_name, operation_name, params, uri_options)
+      
+      # dereference the URI...
+      response = Net::HTTP.get_response(uri)
+      
+      # parse the response...
+      doc = Nokogiri::XML(response.body)
+      
+      # process the result...
+      css(doc, options)
+    end
+    
+    ##
+    # Returns the result of calling the specified ChemSpider Web service using the HTTP/1.1 "POST" method. 
+    #
+    # @example Convert an InChIKey into a ChemSpider ID.
+    #   ##
+    #   # http://www.chemspider.com/InChI.asmx/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+    #   # => <string xmlns="http://www.chemspider.com/">2157</string>
+    #   #
+    #   ChemSpider.post!(:InChI, :InChIKeyToCSID, { :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N' }, {}, {
+    #     :selector => 'string', 
+    #     :datatype => Integer, 
+    #     :first_child => true,
+    #   })
+    #   #=> 2157
+    #
+    # @example Convert an InChIKey into a ChemSpider ID using a proxy server.
+    #   ##
+    #   # https://www.example.com:443/chemspider/InChI/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N
+    #   # => <string xmlns="http://www.chemspider.com/">2157</string>
+    #   #
+    #   ChemSpider.post!(:InChI, :InChIKeyToCSID, { :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N' }, {
+    #     :scheme => :https,
+    #     :host => 'www.example.com',
+    #     :port => 443,
+    #     :path_format => '/chemspider/%s/%s',
+    #   }, {
+    #     :selector => 'string', 
+    #     :datatype => Integer, 
+    #     :first_child => true,
+    #   })
+    #   #=> 2157
+    #
+    # @param [#to_s] service_name
+    # @param [#to_s] operation_name
+    # @param [Hash] params (Hash.new)
+    # @option uri_options [#to_s] :scheme ('http')
+    # @option uri_options [#to_s] :host ('www.chemspider.com')
+    # @option uri_options [#to_s] :port (80)
+    # @option uri_options [#to_s] :path (nil)
+    # @option uri_options [#to_s] :path_format ('/%s.asmx/%s')
+    # @option uri_options [#to_s] :query (nil)
+    # @option uri_options [#to_s] :fragment (nil)
+    # @option options [#to_s] :selector (nil)
+    # @option options [Hash, Class, #__attributes__, #new] :datatype (Hash.new)
+    # @option options [Boolean] :first_child (false)
+    #
+    # @return [Object]
+    #
+    # @see ChemSpider#css
+    # @see ChemSpider#uri_for
+    #
+    def post!(service_name, operation_name, params = {}, uri_options = {}, options = {})
+      # construct the URI...
+      uri = uri_for(service_name, operation_name, nil, uri_options)
+      
+      # dereference the URI...
+      response = Net::HTTP.post_form(uri, params)
+      
+      # parse the response...
+      doc = Nokogiri::XML(response.body)
+      
+      # process the result...
+      css(doc, options)
+    end
+    
+    private
+    
+    ##
+    # Macro to define the Ruby modules and methods for a ChemSpider Web service. 
+    #
+    # @example 
+    #   m = ChemSpider.REST(:InChI, :InChIKeyToCSID, %w{inchi_key}, {
+    #     :selector => 'string', 
+    #     :datatype => Integer, 
+    #     :first_child => true,
+    #   })
+    #   m.get!('BSYNRYMUTXBXSQ-UHFFFAOYSA-N')
+    #   #=> 2157
+    #   m.get!(:inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N')
+    #   #=> 2157
+    #   m.post!('BSYNRYMUTXBXSQ-UHFFFAOYSA-N')
+    #   #=> 2157
+    #   m.post!(:inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N')
+    #   #=> 2157
+    #
+    # @param [#to_s] service_name
+    # @param [#to_s] operation_name
+    # @param [Array<String>] param_names
+    # @option options [#to_s] :selector (nil)
+    # @option options [Hash, Class, #__attributes__, #new] :datatype (Hash.new)
+    # @option options [Boolean] :first_child (false)
+    #
+    # @return [Module]
+    #
+    # @see ChemSpider#get!
+    # @see ChemSpider#post!
+    #
+    def REST(service_name, operation_name, param_names = [], options = {})
+      # find/create the specified module...
+      # #=> "ChemSpider::#{service_name}::#{operation_name}"
+      mod = [service_name, operation_name].inject(self) { |acc, s|
+        begin
+          acc.send(:const_get, s.to_sym)
+        rescue NameError
+          acc.send(:const_set, s.to_sym, Module.new)
+        end
+      }
+      
+      # [re]define the methods...
+      %w{get! post!}.each do |method_name|
+        ##
+        # @see ChemSpider#get!
+        # @see ChemSpider#post!
+        mod.send(:define_method, method_name.to_sym) do |*args|
+          # the default `uri_options` argument is an empty Hash
+          uri_options = {}
+
+          args_as_hash = nil
+
+          # minimal implementation of the ActiveSupport `Module#extract_options!` method...
+          case args.length
+          when 2
+            uri_options = args.pop if args.last.is_a?(Hash)
+
+            args_as_hash = args.pop if args.last.is_a?(Hash)
+          when 1
+            args_as_hash = args.pop if args.last.is_a?(Hash)
+          else
+            uri_options = args.pop if args.last.is_a?(Hash)
+          end
+
+          params = nil
+
+          if args_as_hash.nil?
+            params = {}
+
+            # treat `args' as an ordered list with a 1-1 correspondence
+            # between each element and the list of parameter names...
+            param_names.each_with_index do |param_name, idx|
+              params[param_name] = args[idx]
+            end
+          else
+            # treat `args' as a "HashWithIndifferentAccess" (in Ruby on Rails parlance)...
+            params = param_names.inject({}) { |acc, param_name|
+              if args_as_hash.key?(param_name)
+                acc[param_name] = args_as_hash[param_name]
+              elsif args_as_hash.key?(param_name.to_s)
+                acc[param_name] = args_as_hash[param_name.to_s]
+              elsif args_as_hash.key?(param_name.to_sym)
+                acc[param_name] = args_as_hash[param_name.to_sym]
+              end
+
+              acc
+            }
+          end
+
+          ChemSpider.send(method_name.to_sym, service_name, operation_name, params, uri_options, options)
+        end
+
+        # make the method a "module function"...
+        mod.send(:module_function, method_name.to_sym)
+      end
+      
+      ##
+      # @return [String]
+      mod.send(:define_method, :chem_spider_service_name) do ||
+        service_name.to_s
+      end
+      
+      ##
+      # @return [String]
+      mod.send(:define_method, :chem_spider_operation_name) do ||
+        operation_name.to_s
+      end
+      
+      ##
+      # @return [Array<String>]
+      mod.send(:define_method, :chem_spider_param_names) do ||
+        param_names.collect(&:to_s)
+      end
+      
+      ##
+      # @return [Hash]
+      mod.send(:define_method, :chem_spider_options) do ||
+        options.dup
+      end
+      
+      mod.send(:module_function, :chem_spider_service_name, :chem_spider_operation_name, :chem_spider_param_names, :chem_spider_options)
+      
+      # done!
+      return mod
+    end
+    
+    ##
+    # Returns a unary callable that casts the argument to the specified `Class`. 
+    #
+    # @param [Class] klass
+    #
+    # @return [#call]
+    #
+    def cast_for(klass)
+      # lazily construct the set of callables...
+      @casts ||= {
+        TrueClass  => Proc.new { |s| s.downcase == 'true' },
+        DateTime   => Proc.new { |s| DateTime.parse(s) },
+        Float      => Proc.new { |s| s.to_f },
+        Integer    => Proc.new { |s| s.to_i },
+        String     => Proc.new { |s| s },
+        URI        => Proc.new { |s| URI.parse(s) },
+      }.freeze
+      
+      # raise an exception if no callable is available for the specified `Class`...
+      raise "Unsupported cast: #{klass}" unless @casts.key?(klass)
+      
+      # return the match...
+      @casts[klass]
+    end
+    
+    ##
+    # Extracts nodes specified by a CSS selector, and casts the result. 
+    # 
+    # @param [Nokogiri::XML::Node] doc
+    # @option options [#to_s] :selector (nil)
+    # @option options [Class, Hash, #__attributes__, #new] :datatype (Hash.new)
+    # @option options [Boolean] :first_child (false)
+    #
+    # @return [Object]
+    # 
+    # @see ChemSpider#cast_for
+    #
+    def css(doc, options = {})
+      # evaluate the CSS selector...
+      nodes = doc.css(options[:selector].to_s)
+      
+      # lazily initialize the datatype to `Hash.new`...
+      if !(datatype = (options[:datatype] || {})).nil?
+        # the set of attributes...
+        attributes = nil
+        
+        # specifies whether or not we should reify the result (by passing it to a constructor)...
+        responds_to_new = nil
+        
+        # test if the datatype responds to the duck typing method...
+        if datatype.respond_to?(:__attributes__)
+          # extract the set of attributes from the datatype...
+          attributes = datatype.send(:__attributes__)
+          
+          # test if we should reify the result, i.e., does the datatype have a constructor?
+          responds_to_new = datatype.respond_to?(:new)
+        elsif datatype.is_a?(Hash)
+          # the datatype "is" the set of attributes...
+          attributes = datatype
+          
+          # do not reify the result...
+          responds_to_new = false
+        end
+        
+        # test if the set of attributes is valid...
+        if attributes.is_a?(Hash)
+          # recursively extract each node...
+          nodes = nodes.map { |node|
+            attributes.inject({}) { |acc, pair|
+              acc[pair.first] = css(node, pair.last)
+              acc
+            }
+          }
+          
+          # reify the extracted results (if needed)...
+          nodes = nodes.map { |*args| datatype.send(:new, *args) } if responds_to_new
+        else
+          # extract the content of each node, and cast the result...
+          nodes = nodes.map { |node| node.content.to_s }.map(&cast_for(datatype))
+        end
+      end
+      
+      # return either the first result, or all of the results...
+      !!options[:first_child] ? nodes.first : nodes
+    end
+    
+    ##
+    # Constructs the query string of an URL using the specified key-value pairs.
+    #
+    # @example Construct a query string with univalued parameters.
+    #   ChemSpider.query_for(:foo => 'bar', :alice => 'bob') #=> 'foo=bar&alice=bob'
+    #
+    # @example Construct a query string with multivalued parameters.
+    #   ChemSpider.query_for(:letters => %w{a b c}) #=> 'letters=a&letters=b&letters=c'
+    #
+    # @param [Array, Hash] pairs
+    #
+    # @return [#to_s]
+    #
+    def query_for(pairs)
+      return nil if pairs.nil? || pairs.empty?
+      
+      pairs.map { |pair| 
+        # if the "key" is multi-valued, i.e., if the "value" is an Array...
+        if pair.last.is_a?(Array)
+          # recur...
+          query_for(pair.last.map { |value| [pair.first, value] })
+        else
+          # ensure that the components are encoded...
+          pair.map { |s| URI.encode(s.to_s) }.join('=')
+        end
+      }.join('&')
+    end
+    
+    ##
+    # Constructs the URI for a request to a ChemSpider Web service. 
+    #
+    # @example Construct a URI.
+    #   ChemSpider.uri_for(:InChI, :InChIKeyToCSID, :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N')
+    #   #=> #<URI::HTTP:0x1003d2308 URL:http://www.chemspider.com/InChI.asmx/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N>
+    #
+    # @example Construct a URI for a proxy server.
+    #   ChemSpider.uri_for(:InChI, :InChIKeyToCSID, { :inchi_key => 'BSYNRYMUTXBXSQ-UHFFFAOYSA-N' }, {
+    #     :scheme => :https,
+    #     :host => 'www.example.com',
+    #     :port => 443,
+    #     :path_format => '/chemspider/%s/%s',
+    #   })
+    #   #=> #<URI::HTTP:0x101990e88 URL:http://www.example.com:443/chemspider/InChI/InChIKeyToCSID?inchi_key=BSYNRYMUTXBXSQ-UHFFFAOYSA-N>
+    #
+    # @param [#to_s] service_name
+    # @param [#to_s] operation_name
+    # @param [Hash] params (Hash.new)
+    # @option options [#to_s] :scheme ('http')
+    # @option options [#to_s] :host ('www.chemspider.com')
+    # @option options [#to_s] :port (80)
+    # @option options [#to_s] :path (nil)
+    # @option options [#to_s] :path_format ('/%s.asmx/%s')
+    # @option options [#to_s] :query (nil)
+    # @option options [#to_s] :fragment (nil)
+    #
+    # @return [URI]
+    #
+    # @see ChemSpider#query_for
+    #
+    def uri_for(service_name, operation_name, params = {}, options = {})
+      # initialize the format string for the base URI "scheme://host:port"...
+      format = '%s://%s:%s'
+      format_args = [
+        options[:scheme] || :http,
+        options[:host] || 'www.chemspider.com',
+        options[:port] || 80,
+      ]
+      
+      if path = options[:path]
+        # use the custom path (if specified)...
+        format += '%s'
+        format_args << path
+      elsif path_format = (options[:path_format] || '/%s.asmx/%s')
+        # otherwise, format the path...
+        format += path_format
+        format_args << service_name
+        format_args << operation_name
+      end
+      
+      # concatinate the constructed and specified query strings (`params` and `options[:query]`)...
+      if !(query = [options[:query], query_for(params)].compact.map(&:to_s).map(&:strip).reject(&:empty?)).empty?
+        format += '?%s'
+        format_args << query.join('&')
+      end
+
+      if fragment = options[:fragment]
+        # use the custom fragment (if specified...)
+        format += '#%s'
+        format_args << fragment
+      end
+
+      # evaluate the format string for the given arguments, and parse the result...
+      URI.parse(format % format_args)
+    end
+  end
+end
+
+require 'chem_spider/version'
+
+require 'chem_spider/services/in_ch_i'
+require 'chem_spider/services/mass_spec_a_p_i'
+require 'chem_spider/services/open_babel'
+require 'chem_spider/services/search'
+require 'chem_spider/services/spectra'

data/lib/chem_spider/services/in_ch_i.rb

@@ -0,0 +1,79 @@
+module ChemSpider
+  REST(:InChI, :CSIDToMol, %w{csid token}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :InChIKeyToCSID, %w{inchi_key}, {
+    :selector => 'string', 
+    :datatype => Integer, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :InChIKeyToInChI, %w{inchi_key}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :InChIKeyToMol, %w{inchi_key}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :InChIToCSID, %w{inchi}, {
+    :selector => 'string', 
+    :datatype => Integer, 
+    :first_child => true,
+  })
+
+  REST(:InChI, :InChIToInChIKey, %{inchi}, {
+    :selector => 'string',
+    :datatype => String,
+    :first_child => true,
+  })
+
+  REST(:InChI, :InChIToMol, %w{inchi}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :InChIToSMILES, %w{inchi}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :IsValidInChIKey, %w{inchi_key}, {
+    :selector => 'boolean', 
+    :datatype => TrueClass, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :MolToInChI, %w{mol}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :MolToInChIKey, %w{mol}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:InChI, :ResolveInChIKey, %w{inchi_key out_format}, {
+    :selector => 'ArrayOfString string', 
+    :datatype => String, 
+    :first_child => false,
+  })
+
+  REST(:InChI, :SMILESToInChI, %w{smiles}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+end

data/lib/chem_spider/services/mass_spec_a_p_i.rb

@@ -0,0 +1,128 @@
+module ChemSpider
+  class ExtendedCompoundInfo
+    ATTRIBUTES = {
+      :csid => {
+        :selector => 'CSID',
+        :datatype => Integer,
+        :first_child => true,
+      },
+      :molecular_formula => {
+        :selector => 'MF',
+        :datatype => String,
+        :first_child => true,
+      },
+      :smiles => {
+        :selector => 'SMILES',
+        :datatype => String,
+        :first_child => true,
+      },
+      :inchi => {
+        :selector => 'InChI',
+        :datatype => String,
+        :first_child => true,
+      },
+      :inchi_key => {
+        :selector => 'InChIKey',
+        :datatype => String,
+        :first_child => true,
+      },
+      :average_mass => {
+        :selector => 'AverageMass',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :molecular_weight => {
+        :selector => 'MolecularWeight',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :monoisotopic_mass => {
+        :selector => 'MonoisotopicMass',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :nominal_mass => {
+        :selector => 'NominalMass',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :a_log_p => {
+        :selector => 'ALogP',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :x_log_p => {
+        :selector => 'XLogP',
+        :datatype => Float,
+        :first_child => true,
+      },
+      :common_name => {
+        :selector => 'CommonName',
+        :datatype => String,
+        :first_child => true,
+      },
+    }.freeze
+    
+    class << self
+      def __attributes__
+        ATTRIBUTES
+      end
+    end
+    
+    attr_reader *ATTRIBUTES.keys
+    
+    def initialize(attributes = {})
+      ATTRIBUTES.keys.each do |attr_name|
+        instance_variable_set(:"@#{attr_name}", attributes[attr_name])
+      end
+    end
+  end
+  
+  REST(:MassSpecAPI, :GetCompressedRecordsSdf, %w{rid token eComp}, {
+    :selector => 'base64Binary', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:MassSpecAPI, :GetDatabases, %w{}, {
+    :selector => 'ArrayOfString string', 
+    :datatype => String, 
+    :first_child => false,
+  })
+  
+  REST(:MassSpecAPI, :GetExtendedCompoundInfo, %w{CSID token}, {
+    :selector => 'ExtendedCompoundInfo', 
+    :datatype => ChemSpider::ExtendedCompoundInfo, 
+    :first_child => true,
+  })
+  
+  REST(:MassSpecAPI, :GetExtendedCompoundInfoArray, %w{CSIDs token}, {
+    :selector => 'ArrayOfExtendedCompoundInfo ExtendedCompoundInfo', 
+    :datatype => ChemSpider::ExtendedCompoundInfo, 
+    :first_child => false,
+  })
+
+  REST(:MassSpecAPI, :GetRecordMol, %w{csid calc3d token}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:MassSpecAPI, :GetRecordsSdf, %w{rid token}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:MassSpecAPI, :SearchByFormula2, %w{formula}, {
+    :selector => 'ArrayOfString string', 
+    :datatype => String, 
+    :first_child => false,
+  })
+  
+  REST(:MassSpecAPI, :SearchByMass2, %w{mass range}, {
+    :selector => 'ArrayOfString string', 
+    :datatype => String, 
+    :first_child => false,
+  })
+end

data/lib/chem_spider/services/open_babel.rb

@@ -0,0 +1,7 @@
+module ChemSpider
+  REST(:OpenBabel, :Convert, %w{what from_format to_format}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+end

data/lib/chem_spider/services/search.rb

@@ -0,0 +1,150 @@
+module ChemSpider
+  class CompoundInfo
+    ATTRIBUTES = {
+      :csid => {
+        :selector => 'CSID',
+        :datatype => Integer,
+        :first_child => true,
+      },
+      :inchi => {
+        :selector => 'InChI',
+        :datatype => String,
+        :first_child => true,
+      },
+      :inchi_key => {
+        :selector => 'InChIKey',
+        :datatype => String,
+        :first_child => true,
+      },
+      :smiles => {
+        :selector => 'SMILES',
+        :datatype => String,
+        :first_child => true,
+      },
+    }.freeze
+    
+    class << self
+      def __attributes__
+        ATTRIBUTES
+      end
+    end
+    
+    attr_reader *ATTRIBUTES.keys
+    
+    def initialize(attributes = {})
+      ATTRIBUTES.keys.each do |attr_name|
+        instance_variable_set(:"@#{attr_name}", attributes[attr_name])
+      end
+    end
+  end
+  
+  class ExtRef
+    ATTRIBUTES = {
+      :csid => {
+        :selector => 'CSID',
+        :datatype => Integer,
+        :first_child => true,
+      },
+      :ds_name => {
+        :selector => 'ds_name',
+        :datatype => String,
+        :first_child => true,
+      },
+      :ds_url => {
+        :selector => 'ds_url',
+        :datatype => URI,
+        :first_child => true,
+      },
+      :ext_id => {
+        :selector => 'ext_id',
+        :datatype => String,
+        :first_child => true,
+      },
+      :ext_url => {
+        :selector => 'ext_url',
+        :datatype => URI,
+        :first_child => true,
+      },
+    }.freeze
+    
+    class << self
+      def __attributes__
+        ATTRIBUTES
+      end
+    end
+    
+    attr_reader *ATTRIBUTES.keys
+    
+    def initialize(attributes = {})
+      ATTRIBUTES.keys.each do |attr_name|
+        instance_variable_set(:"@#{attr_name}", attributes[attr_name])
+      end
+    end
+  end
+  
+  REST(:Search, :AsyncSimpleSearch, %w{query token}, {
+    :selector => 'string', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:Search, :CSID2ExtRefs, %w{CSID datasources token}, {
+    :selector => 'ArrayOfExtRef ExtRef', 
+    :datatype => ChemSpider::ExtRef, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :GetAsyncSearchResult, %w{rid token}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :GetAsyncSearchResultPart, %w{rid token start count}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :GetAsyncSearchStatus, %w{rid token}, {
+    :selector => 'ERequestStatus', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:Search, :GetCompoundInfo, %w{CSID token}, {
+    :selector => 'CompoundInfo', 
+    :datatype => ChemSpider::CompoundInfo, 
+    :first_child => true,
+  })
+  
+  REST(:Search, :GetCompoundThumbnail, %w{id token}, {
+    :selector => 'base64Binary', 
+    :datatype => String, 
+    :first_child => true,
+  })
+  
+  REST(:Search, :GetDataSliceCompounds, %w{name token}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :Mol2CSID, %w{mol options token}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :MolAndDS2CSID, %w{mol options datasources token}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+  
+  REST(:Search, :SimpleSearch, %w{query token}, {
+    :selector => 'ArrayOfInt int', 
+    :datatype => Integer, 
+    :first_child => false,
+  })
+end

data/lib/chem_spider/services/spectra.rb

@@ -0,0 +1,79 @@
+module ChemSpider
+  class SpectrumInfo
+    ATTRIBUTES = {
+      :spc_id => {
+        :selector => 'spc_id',
+        :datatype => Integer,
+        :first_child => true,
+      },
+      :spc_type => {
+        :selector => 'spc_type',
+        :datatype => String,
+        :first_child => true,
+      },
+      :csid => {
+        :selector => 'csid',
+        :datatype => Integer,
+        :first_child => true,
+      },
+      :file_name => {
+        :selector => 'file_name',
+        :datatype => String,
+        :first_child => true,
+      },
+      :comments => {
+        :selector => 'comments',
+        :datatype => String,
+        :first_child => true,
+      },
+      :original_url => {
+        :selector => 'original_url',
+        :datatype => URI,
+        :first_child => true,
+      },
+      :submitted_date => {
+        :selector => 'submitted_date',
+        :datatype => DateTime,
+        :first_child => true,
+      },
+    }.freeze
+    
+    class << self
+      def __attributes__
+        ATTRIBUTES
+      end
+    end
+    
+    attr_reader *ATTRIBUTES.keys
+    
+    def initialize(attributes = {})
+      ATTRIBUTES.keys.each do |attr_name|
+        instance_variable_set(:"@#{attr_name}", attributes[attr_name])
+      end
+    end
+  end
+  
+  REST(:Spectra, :GetAllSpectraInfo, %w{token}, {
+    :selector => 'ArrayOfCSSpectrumInfo CSSpectrumInfo', 
+    :datatype => ChemSpider::SpectrumInfo, 
+    :first_child => false,
+  })
+  
+  REST(:Spectra, :GetCompoundSpectraInfo, %w{csid token}, {
+    :selector => 'ArrayOfCSSpectrumInfo CSSpectrumInfo', 
+    :datatype => ChemSpider::SpectrumInfo, 
+    :first_child => false,
+  })
+  
+  REST(:Spectra, :GetSpectraInfoArray, %w{CSIDs token}, {
+    :selector => 'ArrayOfCSSpectrumInfo CSSpectrumInfo', 
+    :datatype => ChemSpider::SpectrumInfo, 
+    :first_child => false,
+  })
+  
+  REST(:Spectra, :GetSpectrumInfo, %w{spc_id token}, {
+    :selector => 'CSSpectrumInfo', 
+    :datatype => ChemSpider::SpectrumInfo, 
+    :first_child => true,
+  })
+end

data/lib/chem_spider/version.rb

@@ -0,0 +1,22 @@
+module ChemSpider
+  module VERSION
+    MAJOR = 0
+    MINOR = 0
+    TINY = 1
+    EXTRA = nil
+
+    STRING = [MAJOR, MINOR, TINY, EXTRA].compact.join('.')
+
+    ##
+    # @return [String]
+    def self.to_s() STRING end
+
+    ##
+    # @return [String]
+    def self.to_str() STRING end
+
+    ##
+    # @return [Array(Integer, Integer, Integer)]
+    def self.to_a() [MAJOR, MINOR, TINY] end
+  end
+end

data/lib/chemspider.rb

@@ -0,0 +1 @@
+require 'chem_spider'

metadata

@@ -0,0 +1,73 @@
+--- !ruby/object:Gem::Specification 
+name: chemspider
+version: !ruby/object:Gem::Version 
+  hash: 29
+  prerelease: 
+  segments: 
+  - 0
+  - 0
+  - 1
+  version: 0.0.1
+platform: ruby
+authors: 
+- Mark Borkum
+autorequire: 
+bindir: bin
+cert_chain: []
+
+date: 2012-10-15 00:00:00 Z
+dependencies: []
+
+description: The ChemSpider API (REST interface) wrapped up with a Ruby bow
+email: m.i.borkum@soton.ac.uk
+executables: []
+
+extensions: []
+
+extra_rdoc_files: []
+
+files: 
+- lib/chemspider.rb
+- lib/chem_spider.rb
+- lib/chem_spider/version.rb
+- lib/chem_spider/services/in_ch_i.rb
+- lib/chem_spider/services/mass_spec_a_p_i.rb
+- lib/chem_spider/services/open_babel.rb
+- lib/chem_spider/services/search.rb
+- lib/chem_spider/services/spectra.rb
+homepage: https://github.com/markborkum/chemspider
+licenses: []
+
+post_install_message: 
+rdoc_options: []
+
+require_paths: 
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement 
+  none: false
+  requirements: 
+  - - ">="
+    - !ruby/object:Gem::Version 
+      hash: 3
+      segments: 
+      - 0
+      version: "0"
+required_rubygems_version: !ruby/object:Gem::Requirement 
+  none: false
+  requirements: 
+  - - ">="
+    - !ruby/object:Gem::Version 
+      hash: 3
+      segments: 
+      - 0
+      version: "0"
+requirements: 
+- nokogiri
+rubyforge_project: 
+rubygems_version: 1.8.4
+signing_key: 
+specification_version: 3
+summary: ChemSpider API
+test_files: []
+
+has_rdoc: