Project

cheminee

0.0
The project is in a healthy, maintained state
Cheminée: The Chemical Structure Search Engine
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 Dependencies

Development

~> 3.6, >= 3.6.0

Runtime

~> 1.0, >= 1.0.1
 Project Readme

cheminee

Cheminee - the Ruby gem for the Cheminée

Cheminée: The Chemical Structure Search Engine

This SDK is automatically generated by the OpenAPI Generator project:

  • API version: 1.0
  • Package version: 0.1.22
  • Generator version: 7.8.0-SNAPSHOT
  • Build package: org.openapitools.codegen.languages.RubyClientCodegen For more information, please visit https://github.com/rdkit-rs/cheminee

Installation

Build a gem

To build the Ruby code into a gem:

gem build cheminee.gemspec

Then either install the gem locally:

gem install ./cheminee-0.1.22.gem

(for development, run gem install --dev ./cheminee-0.1.22.gem to install the development dependencies)

or publish the gem to a gem hosting service, e.g. RubyGems.

Finally add this to the Gemfile:

gem 'cheminee', '~> 0.1.22'

Install from Git

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:

gem 'cheminee', :git => 'https://github.com/GIT_USER_ID/GIT_REPO_ID.git'

Include the Ruby code directly

Include the Ruby code directly using -I as follows:

ruby -Ilib script.rb

Getting Started

Please follow the installation procedure and then run the following code:

# Load the gem
require 'cheminee'

api_instance = Cheminee::DefaultApi.new
sanitize = 'sanitize_example' # String | 
mol_block = [Cheminee::MolBlock.new({mol_block: 'mol_block_example'})] # Array<MolBlock> | 

begin
  #Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
  result = api_instance.v1_convert_mol_block_to_smiles_post(sanitize, mol_block)
  p result
rescue Cheminee::ApiError => e
  puts "Exception when calling DefaultApi->v1_convert_mol_block_to_smiles_post: #{e}"
end

Documentation for API Endpoints

All URIs are relative to http://localhost:4001/api

Class Method HTTP request Description
Cheminee::DefaultApi v1_convert_mol_block_to_smiles_post POST /v1/convert/mol_block_to_smiles Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
Cheminee::DefaultApi v1_indexes_get GET /v1/indexes List indexes
Cheminee::DefaultApi v1_indexes_index_bulk_index_post POST /v1/indexes/{index}/bulk_index Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
Cheminee::DefaultApi v1_indexes_index_get GET /v1/indexes/{index} Get extended information about an index
Cheminee::DefaultApi v1_indexes_index_post POST /v1/indexes/{index} Create an index
Cheminee::DefaultApi v1_indexes_index_search_basic_get GET /v1/indexes/{index}/search/basic Perform basic query search against index
Cheminee::DefaultApi v1_indexes_index_search_identity_get GET /v1/indexes/{index}/search/identity Perform identity search (i.e. exact match) against index
Cheminee::DefaultApi v1_indexes_index_search_substructure_get GET /v1/indexes/{index}/search/substructure Perform substructure search against index
Cheminee::DefaultApi v1_schemas_get GET /v1/schemas List schemas available for creating indexes
Cheminee::DefaultApi v1_standardize_post POST /v1/standardize Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines

Documentation for Models

Documentation for Authorization

Endpoints do not require authorization.