cheminee 0.0.15

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
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data/Gemfile ADDED
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+ source 'https://rubygems.org'
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+
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+ gemspec
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+
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+ group :development, :test do
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+ gem 'rake', '~> 13.0.1'
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+ gem 'pry-byebug'
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+ gem 'rubocop', '~> 0.66.0'
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+ end
data/Gemfile.lock ADDED
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+ PATH
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+ remote: .
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+ specs:
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+ cheminee (0.0.15)
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+ typhoeus (~> 1.0, >= 1.0.1)
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+
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+ GEM
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+ remote: https://rubygems.org/
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+ specs:
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+ ast (2.4.2)
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+ byebug (11.1.3)
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+ coderay (1.1.3)
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+ diff-lcs (1.5.0)
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+ ethon (0.16.0)
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+ ffi (>= 1.15.0)
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+ ffi (1.15.5)
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+ jaro_winkler (1.5.6)
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+ method_source (1.0.0)
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+ parallel (1.23.0)
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+ parser (3.2.2.3)
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+ ast (~> 2.4.1)
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+ racc
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+ pry (0.14.2)
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+ coderay (~> 1.1)
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+ method_source (~> 1.0)
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+ pry-byebug (3.10.1)
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+ byebug (~> 11.0)
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+ pry (>= 0.13, < 0.15)
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+ psych (5.1.0)
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+ stringio
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+ racc (1.7.1)
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+ rainbow (3.1.1)
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+ rake (13.0.6)
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+ rspec (3.12.0)
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+ rspec-core (~> 3.12.0)
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+ rspec-expectations (~> 3.12.0)
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+ rspec-mocks (~> 3.12.0)
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+ rspec-core (3.12.2)
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+ rspec-support (~> 3.12.0)
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+ rspec-expectations (3.12.3)
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+ diff-lcs (>= 1.2.0, < 2.0)
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+ rspec-support (~> 3.12.0)
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+ rspec-mocks (3.12.6)
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+ diff-lcs (>= 1.2.0, < 2.0)
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+ rspec-support (~> 3.12.0)
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+ rspec-support (3.12.1)
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+ rubocop (0.66.0)
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+ jaro_winkler (~> 1.5.1)
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+ parallel (~> 1.10)
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+ parser (>= 2.5, != 2.5.1.1)
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+ psych (>= 3.1.0)
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+ rainbow (>= 2.2.2, < 4.0)
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+ ruby-progressbar (~> 1.7)
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+ unicode-display_width (>= 1.4.0, < 1.6)
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+ ruby-progressbar (1.13.0)
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+ stringio (3.0.8)
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+ typhoeus (1.4.0)
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+ ethon (>= 0.9.0)
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+ unicode-display_width (1.5.0)
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+
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+ PLATFORMS
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+ x86_64-linux
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+
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+ DEPENDENCIES
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+ cheminee!
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+ pry-byebug
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+ rake (~> 13.0.1)
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+ rspec (~> 3.6, >= 3.6.0)
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+ rubocop (~> 0.66.0)
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+
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+ BUNDLED WITH
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+ 2.4.10
data/README.md ADDED
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+ # cheminee
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+
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+ Cheminee - the Ruby gem for the Cheminée
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+
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+ Cheminée: The Chemical Structure Search Engine
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+
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+ This SDK is automatically generated by the [OpenAPI Generator](https://openapi-generator.tech) project:
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+
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+ - API version: 1.0
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+ - Package version: 0.0.15
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+ - Build package: org.openapitools.codegen.languages.RubyClientCodegen
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+ For more information, please visit [https://github.com/rdkit-rs/cheminee](https://github.com/rdkit-rs/cheminee)
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+
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+ ## Installation
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+
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+ ### Build a gem
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+
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+ To build the Ruby code into a gem:
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+
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+ ```shell
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+ gem build cheminee.gemspec
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+ ```
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+
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+ Then either install the gem locally:
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+
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+ ```shell
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+ gem install ./cheminee-0.0.15.gem
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+ ```
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+
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+ (for development, run `gem install --dev ./cheminee-0.0.15.gem` to install the development dependencies)
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+
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+ or publish the gem to a gem hosting service, e.g. [RubyGems](https://rubygems.org/).
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+
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+ Finally add this to the Gemfile:
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+
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+ gem 'cheminee', '~> 0.0.15'
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+
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+ ### Install from Git
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+
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+ If the Ruby gem is hosted at a git repository: https://github.com/GIT_USER_ID/GIT_REPO_ID, then add the following in the Gemfile:
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+
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+ gem 'cheminee', :git => 'https://github.com/GIT_USER_ID/GIT_REPO_ID.git'
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+
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+ ### Include the Ruby code directly
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+
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+ Include the Ruby code directly using `-I` as follows:
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+
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+ ```shell
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+ ruby -Ilib script.rb
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+ ```
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+
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+ ## Getting Started
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+
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+ Please follow the [installation](#installation) procedure and then run the following code:
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+
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+ ```ruby
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+ # Load the gem
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+ require 'cheminee'
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+
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+ api_instance = Cheminee::DefaultApi.new
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+ smile = [Cheminee::Smile.new({smile: 'smile_example'})] # Array<Smile> |
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+
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+ begin
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+ result = api_instance.standardize_post(smile)
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+ p result
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+ rescue Cheminee::ApiError => e
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+ puts "Exception when calling DefaultApi->standardize_post: #{e}"
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+ end
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+
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+ ```
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+
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+ ## Documentation for API Endpoints
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+
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+ All URIs are relative to *http://localhost:3000/api/v1*
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+
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+ Class | Method | HTTP request | Description
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+ ------------ | ------------- | ------------- | -------------
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+ *Cheminee::DefaultApi* | [**standardize_post**](docs/DefaultApi.md#standardize_post) | **POST** /standardize |
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+
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+
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+ ## Documentation for Models
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+
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+ - [Cheminee::Smile](docs/Smile.md)
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+ - [Cheminee::StandardizedSmile](docs/StandardizedSmile.md)
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+
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+
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+ ## Documentation for Authorization
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+
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+ Endpoints do not require authorization.
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+
data/Rakefile ADDED
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+ require "bundler/gem_tasks"
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+
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+ begin
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+ require 'rspec/core/rake_task'
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+
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+ RSpec::Core::RakeTask.new(:spec)
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+ task default: :spec
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+ rescue LoadError
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+ # no rspec available
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+ end
data/cheminee.gemspec ADDED
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+ # -*- encoding: utf-8 -*-
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+
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+ =begin
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+ #Cheminée
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+
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+ #Cheminée: The Chemical Structure Search Engine
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+
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+ The version of the OpenAPI document: 1.0
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+
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+ Generated by: https://openapi-generator.tech
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+ OpenAPI Generator version: 7.0.0-SNAPSHOT
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+
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+ =end
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+
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+ $:.push File.expand_path("../lib", __FILE__)
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+ require "cheminee/version"
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+
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+ Gem::Specification.new do |s|
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+ s.name = "cheminee"
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+ s.version = Cheminee::VERSION
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+ s.platform = Gem::Platform::RUBY
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+ s.authors = ["Xavier Lange"]
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+ s.email = ["xrlange@gmail.com"]
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+ s.homepage = "https://github.com/rdkit-rs/cheminee-ruby"
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+ s.summary = "Cheminée Ruby Gem"
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+ s.description = "Cheminée: The Chemical Structure Search Engine"
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+ s.license = "Unlicense"
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+ s.required_ruby_version = ">= 3.0"
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+
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+ s.add_runtime_dependency 'typhoeus', '~> 1.0', '>= 1.0.1'
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+
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+ s.add_development_dependency 'rspec', '~> 3.6', '>= 3.6.0'
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+
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+ s.files = `find *`.split("\n").uniq.sort.select { |f| !f.empty? }
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+ s.test_files = `find spec/*`.split("\n")
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+ s.executables = []
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+ s.require_paths = ["lib"]
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+ end
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+ # Cheminee::DefaultApi
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+
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+ All URIs are relative to *http://localhost:3000/api/v1*
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+
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+ | Method | HTTP request | Description |
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+ | ------ | ------------ | ----------- |
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+ | [**standardize_post**](DefaultApi.md#standardize_post) | **POST** /standardize | |
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+
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+
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+ ## standardize_post
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+
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+ > <Array<StandardizedSmile>> standardize_post(smile)
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+
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+
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+
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+ ### Examples
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+
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+ ```ruby
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+ require 'time'
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+ require 'cheminee'
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+
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+ api_instance = Cheminee::DefaultApi.new
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+ smile = [Cheminee::Smile.new({smile: 'smile_example'})] # Array<Smile> |
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+
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+ begin
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+
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+ result = api_instance.standardize_post(smile)
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+ p result
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+ rescue Cheminee::ApiError => e
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+ puts "Error when calling DefaultApi->standardize_post: #{e}"
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+ end
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+ ```
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+
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+ #### Using the standardize_post_with_http_info variant
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+
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+ This returns an Array which contains the response data, status code and headers.
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+
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+ > <Array(<Array<StandardizedSmile>>, Integer, Hash)> standardize_post_with_http_info(smile)
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+
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+ ```ruby
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+ begin
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+
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+ data, status_code, headers = api_instance.standardize_post_with_http_info(smile)
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+ p status_code # => 2xx
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+ p headers # => { ... }
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+ p data # => <Array<StandardizedSmile>>
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+ rescue Cheminee::ApiError => e
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+ puts "Error when calling DefaultApi->standardize_post_with_http_info: #{e}"
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+ end
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+ ```
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+
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+ ### Parameters
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+
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+ | Name | Type | Description | Notes |
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+ | ---- | ---- | ----------- | ----- |
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+ | **smile** | [**Array&lt;Smile&gt;**](Smile.md) | | |
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+
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+ ### Return type
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+
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+ [**Array&lt;StandardizedSmile&gt;**](StandardizedSmile.md)
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+
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+ ### Authorization
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+
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+ No authorization required
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+
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+ ### HTTP request headers
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+
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+ - **Content-Type**: application/json; charset=utf-8
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+ - **Accept**: application/json; charset=utf-8
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+
data/docs/Smile.md ADDED
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+ # Cheminee::Smile
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+
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+ ## Properties
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+
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+ | Name | Type | Description | Notes |
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+ | ---- | ---- | ----------- | ----- |
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+ | **smile** | **String** | | |
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+
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+ ## Example
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+
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+ ```ruby
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+ require 'cheminee'
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+
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+ instance = Cheminee::Smile.new(
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+ smile: null
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+ )
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+ ```
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+
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+ # Cheminee::StandardizedSmile
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+
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+ ## Properties
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+
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+ | Name | Type | Description | Notes |
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+ | ---- | ---- | ----------- | ----- |
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+ | **smile** | **String** | | [optional] |
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+ | **error** | **String** | | [optional] |
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+
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+ ## Example
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+
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+ ```ruby
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+ require 'cheminee'
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+
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+ instance = Cheminee::StandardizedSmile.new(
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+ smile: null,
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+ error: null
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+ )
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+ ```
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+
data/git_push.sh ADDED
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+ #!/bin/sh
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+ # ref: https://help.github.com/articles/adding-an-existing-project-to-github-using-the-command-line/
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+ #
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+ # Usage example: /bin/sh ./git_push.sh wing328 openapi-petstore-perl "minor update" "gitlab.com"
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+
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+ git_user_id=$1
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+ git_repo_id=$2
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+ release_note=$3
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+ git_host=$4
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+
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+ if [ "$git_host" = "" ]; then
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+ git_host="github.com"
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+ echo "[INFO] No command line input provided. Set \$git_host to $git_host"
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+ fi
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+
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+ if [ "$git_user_id" = "" ]; then
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+ git_user_id="GIT_USER_ID"
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+ echo "[INFO] No command line input provided. Set \$git_user_id to $git_user_id"
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+ fi
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+
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+ if [ "$git_repo_id" = "" ]; then
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+ git_repo_id="GIT_REPO_ID"
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+ echo "[INFO] No command line input provided. Set \$git_repo_id to $git_repo_id"
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+ fi
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+
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+ if [ "$release_note" = "" ]; then
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+ release_note="Minor update"
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+ echo "[INFO] No command line input provided. Set \$release_note to $release_note"
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+ fi
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+
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+ # Initialize the local directory as a Git repository
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+ git init
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+
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+ # Adds the files in the local repository and stages them for commit.
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+ git add .
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+
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+ # Commits the tracked changes and prepares them to be pushed to a remote repository.
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+ git commit -m "$release_note"
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+
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+ # Sets the new remote
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+ git_remote=$(git remote)
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+ if [ "$git_remote" = "" ]; then # git remote not defined
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+
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+ if [ "$GIT_TOKEN" = "" ]; then
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+ echo "[INFO] \$GIT_TOKEN (environment variable) is not set. Using the git credential in your environment."
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+ git remote add origin https://${git_host}/${git_user_id}/${git_repo_id}.git
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+ else
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+ git remote add origin https://${git_user_id}:"${GIT_TOKEN}"@${git_host}/${git_user_id}/${git_repo_id}.git
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+ fi
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+
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+ fi
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+
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+ git pull origin master
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+
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+ # Pushes (Forces) the changes in the local repository up to the remote repository
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+ echo "Git pushing to https://${git_host}/${git_user_id}/${git_repo_id}.git"
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+ git push origin master 2>&1 | grep -v 'To https'
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+ =begin
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+ #Cheminée
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+
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+ #Cheminée: The Chemical Structure Search Engine
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+
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+ The version of the OpenAPI document: 1.0
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+
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+ Generated by: https://openapi-generator.tech
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+ OpenAPI Generator version: 7.0.0-SNAPSHOT
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+
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+ =end
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+
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+ require 'cgi'
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+
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+ module Cheminee
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+ class DefaultApi
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+ attr_accessor :api_client
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+
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+ def initialize(api_client = ApiClient.default)
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+ @api_client = api_client
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+ end
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+ # @param smile [Array<Smile>]
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+ # @param [Hash] opts the optional parameters
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+ # @return [Array<StandardizedSmile>]
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+ def standardize_post(smile, opts = {})
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+ data, _status_code, _headers = standardize_post_with_http_info(smile, opts)
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+ data
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+ end
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+
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+ # @param smile [Array<Smile>]
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+ # @param [Hash] opts the optional parameters
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+ # @return [Array<(Array<StandardizedSmile>, Integer, Hash)>] Array<StandardizedSmile> data, response status code and response headers
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+ def standardize_post_with_http_info(smile, opts = {})
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+ if @api_client.config.debugging
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+ @api_client.config.logger.debug 'Calling API: DefaultApi.standardize_post ...'
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+ end
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+ # verify the required parameter 'smile' is set
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+ if @api_client.config.client_side_validation && smile.nil?
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+ fail ArgumentError, "Missing the required parameter 'smile' when calling DefaultApi.standardize_post"
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+ end
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+ # resource path
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+ local_var_path = '/standardize'
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+
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+ # query parameters
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+ query_params = opts[:query_params] || {}
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+
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+ # header parameters
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+ header_params = opts[:header_params] || {}
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+ # HTTP header 'Accept' (if needed)
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+ header_params['Accept'] = @api_client.select_header_accept(['application/json; charset=utf-8'])
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+ # HTTP header 'Content-Type'
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+ content_type = @api_client.select_header_content_type(['application/json; charset=utf-8'])
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+ if !content_type.nil?
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+ header_params['Content-Type'] = content_type
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+ end
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+
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+ # form parameters
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+ form_params = opts[:form_params] || {}
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+
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+ # http body (model)
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+ post_body = opts[:debug_body] || @api_client.object_to_http_body(smile)
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+
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+ # return_type
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+ return_type = opts[:debug_return_type] || 'Array<StandardizedSmile>'
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+
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+ # auth_names
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+ auth_names = opts[:debug_auth_names] || []
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+
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+ new_options = opts.merge(
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+ :operation => :"DefaultApi.standardize_post",
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+ :header_params => header_params,
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+ :query_params => query_params,
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+ :form_params => form_params,
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+ :body => post_body,
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+ :auth_names => auth_names,
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+ :return_type => return_type
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+ )
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+
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+ data, status_code, headers = @api_client.call_api(:POST, local_var_path, new_options)
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+ if @api_client.config.debugging
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+ @api_client.config.logger.debug "API called: DefaultApi#standardize_post\nData: #{data.inspect}\nStatus code: #{status_code}\nHeaders: #{headers}"
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+ end
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+ return data, status_code, headers
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+ end
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+ end
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+ end