commonchemistry 0.1.0

checksums.yaml

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+---
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+  data.tar.gz: ae36ef95a8b3974b3b73e5cfd28e99fd4be1af47b4f5c7f6dea63c4da975f256
+SHA512:
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+  data.tar.gz: 84e4dd2ab2d0ecd9edb57d9caa2e6737ebea4c7f9a1dc3abe4295c27b90ab717789fd8bc1d43ebd90e2a067cd1d3c34f990cb55ecca996e33729101563d8e3cb

data/lib/commonchemistry/version.rb

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+module CommonChemistry
+  VERSION = "0.1.0"
+end

data/lib/commonchemistry.rb

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+require 'httparty'
+require 'json'
+
+module CommonChemistry
+  # Base error class for CommonChemistry errors
+  class Error < StandardError; end
+
+  # Error raised when a request is invalid (400, 404)
+  class InvalidRequestError < Error; end
+
+  # Error raised when the server returns an internal error (500)
+  class ServerError < Error; end
+
+  # Error raised for unexpected responses
+  class UnexpectedResponseError < Error; end
+
+  # Client class to interact with the Common Chemistry API
+  class Client
+    include HTTParty
+    base_uri 'https://commonchemistry.cas.org/api'
+
+    def initialize
+      # TODO
+    end
+
+    # Searches for substances matching the query
+    #
+    # @param q [String] The search query
+    # @param offset [Integer, nil] The offset for pagination
+    # @param size [Integer, nil] The number of results to return
+    # @return [SearchResponse] The search results
+    # @raise [InvalidRequestError] if the request is invalid
+    # @raise [ServerError] if the server returns an error
+    # @raise [UnexpectedResponseError] for other errors
+    def search(q:, offset: nil, size: nil)
+      params = { q: q }
+      params[:offset] = offset if offset
+      params[:size] = size if size
+
+      response = self.class.get('/search', query: params)
+      handle_response(response) do
+        SearchResponse.new(response.parsed_response)
+      end
+    end
+
+    # Retrieves detailed information about a substance
+    #
+    # @param cas_rn [String, nil] The CAS registry number
+    # @param uri [String, nil] The URI of the substance
+    # @return [DetailResult] The detailed substance information
+    # @raise [InvalidRequestError] if the request is invalid
+    # @raise [ServerError] if the server returns an error
+    # @raise [UnexpectedResponseError] for other errors
+    def detail(cas_rn: nil, uri: nil)
+      params = {}
+      params[:cas_rn] = cas_rn if cas_rn
+      params[:uri] = uri if uri
+
+      response = self.class.get('/detail', query: params)
+      handle_response(response) do
+        DetailResult.new(response.parsed_response)
+      end
+    end
+
+    # Exports substance data
+    #
+    # @param uri [String] The URI of the substance
+    # @param return_as_attachment [Boolean] Whether to return as attachment
+    # @return [String] The exported data
+    # @raise [InvalidRequestError] if the request is invalid
+    # @raise [ServerError] if the server returns an error
+    # @raise [UnexpectedResponseError] for other errors
+    def export(uri:, return_as_attachment: false)
+      params = { uri: uri, returnAsAttachment: return_as_attachment }
+      response = self.class.get('/export', query: params)
+      handle_response(response) do
+        response.body  # Since the response is text/plain
+      end
+    end
+
+    private
+
+    def handle_response(response)
+      case response.code
+      when 200
+        yield
+      when 400, 404
+        raise InvalidRequestError, "Invalid Request (#{response.code})"
+      when 500
+        raise ServerError, "Internal Server Error (#{response.code})"
+      else
+        raise UnexpectedResponseError, "Unexpected response code: #{response.code}"
+      end
+    end
+  end
+
+  # Represents a search response from the API
+  class SearchResponse
+    attr_reader :count, :results
+
+    def initialize(data)
+      @count = data['count'].to_i
+      @results = (data['results'] || []).map { |result| SearchResult.new(result) }
+    end
+  end
+
+  # Represents an individual search result
+  class SearchResult
+    attr_reader :rn, :name, :image
+
+    def initialize(data)
+      @rn = data['rn']
+      @name = data['name']
+      @image = data['image']
+    end
+
+    # Saves the SVG image to a file
+    #
+    # @param filename [String] The filename to save the image as
+    def save_image(filename)
+      File.open(filename, 'w') { |file| file.write(@image) }
+    end
+  end
+
+  # Represents detailed information about a substance
+  class DetailResult
+    attr_reader :uri, :rn, :name, :image, :inchi, :inchi_key, :smile,
+                :canonical_smile, :molecular_formula, :molecular_mass,
+                :experimental_properties, :property_citations,
+                :synonyms, :replaced_rns
+
+    def initialize(data)
+      @uri = data['uri']
+      @rn = data['rn']
+      @name = data['name']
+      @image = data['image']
+      @inchi = data['inchi']
+      @inchi_key = data['inchiKey']
+      @smile = data['smile']
+      @canonical_smile = data['canonicalSmile']
+      @molecular_formula = data['molecularFormula']
+      @molecular_mass = data['molecularMass']
+      @experimental_properties = (data['experimentalProperties'] || []).map { |prop| ExperimentalProperty.new(prop) }
+      @property_citations = (data['propertyCitations'] || []).map { |citation| PropertyCitation.new(citation) }
+      @synonyms = data['synonyms'] || []
+      @replaced_rns = data['replacedRns'] || []
+    end
+
+    # Saves the SVG image to a file
+    #
+    # @param filename [String] The filename to save the image as
+    def save_image(filename)
+      File.open(filename, 'w') { |file| file.write(@image) }
+    end
+  end
+
+  # Represents an experimental property of a substance
+  class ExperimentalProperty
+    attr_reader :name, :property, :source_number
+
+    def initialize(data)
+      @name = data['name']
+      @property = data['property']
+      @source_number = data['sourceNumber']
+    end
+  end
+
+  # Represents a property citation
+  class PropertyCitation
+    attr_reader :doc_uri, :source_number, :source
+
+    def initialize(data)
+      @doc_uri = data['docUri']
+      @source_number = data['sourceNumber']
+      @source = data['source']
+    end
+  end
+end
+

metadata

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+--- !ruby/object:Gem::Specification
+name: commonchemistry
+version: !ruby/object:Gem::Version
+  version: 0.1.0
+platform: ruby
+authors:
+- coderobe
+autorequire:
+bindir: bin
+cert_chain: []
+date: 2024-11-06 00:00:00.000000000 Z
+dependencies:
+- !ruby/object:Gem::Dependency
+  name: httparty
+  requirement: !ruby/object:Gem::Requirement
+    requirements:
+    - - "~>"
+      - !ruby/object:Gem::Version
+        version: 0.22.0
+  type: :runtime
+  prerelease: false
+  version_requirements: !ruby/object:Gem::Requirement
+    requirements:
+    - - "~>"
+      - !ruby/object:Gem::Version
+        version: 0.22.0
+description: commonchemistry api module
+email:
+- git@coderobe.net
+executables: []
+extensions: []
+extra_rdoc_files: []
+files:
+- lib/commonchemistry.rb
+- lib/commonchemistry/version.rb
+homepage: https://github.com/coderobe/ruby-commonchemistry
+licenses: []
+metadata: {}
+post_install_message:
+rdoc_options: []
+require_paths:
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+required_rubygems_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+requirements: []
+rubygems_version: 3.5.4
+signing_key:
+specification_version: 4
+summary: commonchemistry.cas.org api wrapper
+test_files: []