cheminee

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: 0.1.47
• Generator version: 7.11.0-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-0.1.47.gem

(for development, run gem install --dev ./cheminee-0.1.47.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', '~> 0.1.47'

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
  #Convert a list of SMILES to molblocks
  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	Convert a list of SMILES to molblocks
Cheminee::DefaultApi	v1_convert_smiles_to_mol_block_post	POST /v1/convert/smiles_to_mol_block	Convert a list of molblocks to SMILES
Cheminee::DefaultApi	v1_indexes_get	GET /v1/indexes	List indexes
Cheminee::DefaultApi	v1_indexes_index_bulk_delete_delete	DELETE /v1/indexes/{index}/bulk_delete	Delete a list of smiles (after standardization) from an index
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_delete	DELETE /v1/indexes/{index}	Delete an index
Cheminee::DefaultApi	v1_indexes_index_get	GET /v1/indexes/{index}	Get extended information about an index
Cheminee::DefaultApi	v1_indexes_index_merge_post	POST /v1/indexes/{index}/merge	Merge segments inside the 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_similarity_get	GET /v1/indexes/{index}/search/similarity	Perform similarity search against index
Cheminee::DefaultApi	v1_indexes_index_search_substructure_get	GET /v1/indexes/{index}/search/substructure	Perform substructure search against index
Cheminee::DefaultApi	v1_indexes_index_search_superstructure_get	GET /v1/indexes/{index}/search/superstructure	Perform superstructure 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

• Cheminee::BulkRequest
• Cheminee::BulkRequestDoc
• Cheminee::ConvertedMolBlock
• Cheminee::ConvertedSmiles
• Cheminee::CreateIndexError
• Cheminee::DeleteIndexBulkResponseError
• Cheminee::DeleteIndexBulkResponseOk
• Cheminee::DeleteIndexBulkResponseOkStatus
• Cheminee::DeleteIndexError
• Cheminee::GetIndexesResponseError
• Cheminee::IndexMeta
• Cheminee::IndexSchema
• Cheminee::ListIndexResponseErr
• Cheminee::MolBlock
• Cheminee::PostIndexBulkResponseError
• Cheminee::PostIndexBulkResponseOk
• Cheminee::PostIndexBulkResponseOkStatus
• Cheminee::QueryResponseError
• Cheminee::QuerySearchHit
• Cheminee::Schema
• Cheminee::Smiles
• Cheminee::StandardizedSmiles
• Cheminee::StructureResponseError
• Cheminee::StructureSearchHit

Documentation for Authorization

Endpoints do not require authorization.