cheminee 0.0.14 → 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.
- checksums.yaml +4 -4
- data/Gemfile.lock +8 -8
- data/README.md +11 -33
- data/cheminee.gemspec +1 -2
- data/docs/DefaultApi.md +16 -475
- data/lib/cheminee/api/default_api.rb +17 -481
- data/lib/cheminee/api_client.rb +21 -23
- data/lib/cheminee/api_error.rb +1 -1
- data/lib/cheminee/configuration.rb +5 -6
- data/lib/cheminee/models/smile.rb +1 -1
- data/lib/cheminee/models/standardized_smile.rb +1 -1
- data/lib/cheminee/version.rb +2 -2
- data/lib/cheminee.rb +3 -18
- data/pkg/cheminee-0.0.15.gem +0 -0
- data/spec/api_client_spec.rb +1 -1
- data/spec/configuration_spec.rb +4 -4
- data/spec/spec_helper.rb +1 -1
- metadata +3 -75
- data/docs/BulkRequest.md +0 -18
- data/docs/BulkRequestDoc.md +0 -20
- data/docs/CreateIndexError.md +0 -18
- data/docs/GetIndexesResponseError.md +0 -18
- data/docs/IndexMeta.md +0 -20
- data/docs/IndexSchema.md +0 -20
- data/docs/ListIndexResponseErr.md +0 -18
- data/docs/PostIndexBulkResponseError.md +0 -18
- data/docs/PostIndexBulkResponseOk.md +0 -18
- data/docs/PostIndexBulkResponseOkStatus.md +0 -20
- data/docs/QueryResponseError.md +0 -18
- data/docs/QuerySearchHit.md +0 -22
- data/docs/Schema.md +0 -20
- data/docs/Smiles.md +0 -18
- data/docs/StandardizedSmiles.md +0 -20
- data/docs/StructureResponseError.md +0 -18
- data/docs/StructureSearchHit.md +0 -26
- data/docs/SubstructureSearchHit.md +0 -24
- data/lib/cheminee/models/bulk_request.rb +0 -223
- data/lib/cheminee/models/bulk_request_doc.rb +0 -232
- data/lib/cheminee/models/create_index_error.rb +0 -221
- data/lib/cheminee/models/get_indexes_response_error.rb +0 -221
- data/lib/cheminee/models/index_meta.rb +0 -237
- data/lib/cheminee/models/index_schema.rb +0 -233
- data/lib/cheminee/models/list_index_response_err.rb +0 -221
- data/lib/cheminee/models/post_index_bulk_response_error.rb +0 -221
- data/lib/cheminee/models/post_index_bulk_response_ok.rb +0 -223
- data/lib/cheminee/models/post_index_bulk_response_ok_status.rb +0 -223
- data/lib/cheminee/models/query_response_error.rb +0 -221
- data/lib/cheminee/models/query_search_hit.rb +0 -249
- data/lib/cheminee/models/schema.rb +0 -233
- data/lib/cheminee/models/smiles.rb +0 -221
- data/lib/cheminee/models/standardized_smiles.rb +0 -223
- data/lib/cheminee/models/structure_response_error.rb +0 -221
- data/lib/cheminee/models/structure_search_hit.rb +0 -281
- data/lib/cheminee/models/substructure_search_hit.rb +0 -265
- data/pkg/cheminee-0.0.14.gem +0 -0
- data/spec/models/bulk_request_doc_spec.rb +0 -42
- data/spec/models/bulk_request_spec.rb +0 -36
- data/spec/models/create_index_error_spec.rb +0 -36
- data/spec/models/get_indexes_response_error_spec.rb +0 -36
- data/spec/models/index_meta_spec.rb +0 -42
- data/spec/models/index_schema_spec.rb +0 -42
- data/spec/models/list_index_response_err_spec.rb +0 -36
- data/spec/models/post_index_bulk_response_error_spec.rb +0 -36
- data/spec/models/post_index_bulk_response_ok_spec.rb +0 -36
- data/spec/models/post_index_bulk_response_ok_status_spec.rb +0 -42
- data/spec/models/query_response_error_spec.rb +0 -36
- data/spec/models/query_search_hit_spec.rb +0 -48
- data/spec/models/schema_spec.rb +0 -42
- data/spec/models/smiles_spec.rb +0 -36
- data/spec/models/standardized_smiles_spec.rb +0 -42
- data/spec/models/structure_response_error_spec.rb +0 -36
- data/spec/models/structure_search_hit_spec.rb +0 -60
- data/spec/models/substructure_search_hit_spec.rb +0 -54
checksums.yaml
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---
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SHA256:
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metadata.gz:
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data.tar.gz:
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metadata.gz: 706c2ab9f2aa12e134bd1abd45903bc875cae5395c5807440df94eef33bf5d9f
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data.tar.gz: '079fbe772ea29abf9d042a439e0a38d26b0d5c5192897e8d07e8a08c9280563f'
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SHA512:
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metadata.gz:
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metadata.gz: bc6a0005d9bc67f6a9a8224e1a293e615fada51873b3a3d2ca06bfabe906538051e0d3c09530dcb0727cdad7cf27bdd25655ebe6e3791ab64c89c5171bcc34f4
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data.tar.gz: ecfcf0007f6521245c975d92000e5736f456d3ad16e57d165cd729fd94cd3e93f64819092fc662fef4b019d8f4e308c12a0432140577dc13b2568e74a7c4743f
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data/Gemfile.lock
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PATH
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remote: .
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specs:
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cheminee (0.0.
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cheminee (0.0.15)
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typhoeus (~> 1.0, >= 1.0.1)
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GEM
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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.
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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.
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parser (3.
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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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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.
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psych (5.1.0)
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stringio
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racc (1.7.
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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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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.
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typhoeus (1.4.
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stringio (3.0.8)
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typhoeus (1.4.0)
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unicode-display_width (1.5.0)
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data/README.md
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This SDK is automatically generated by the [OpenAPI Generator](https://openapi-generator.tech) project:
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- API version: 1.0
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- Package version: 0.0.
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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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Then either install the gem locally:
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```shell
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gem install ./cheminee-0.0.
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gem install ./cheminee-0.0.15.gem
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```
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(for development, run `gem install --dev ./cheminee-0.0.
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(for development, run `gem install --dev ./cheminee-0.0.15.gem` to install the development dependencies)
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or publish the gem to a gem hosting service, e.g. [RubyGems](https://rubygems.org/).
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Finally add this to the Gemfile:
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gem 'cheminee', '~> 0.0.
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gem 'cheminee', '~> 0.0.15'
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### Install from Git
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require 'cheminee'
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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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begin
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result = api_instance.v1_indexes_get
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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->
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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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## Documentation for API Endpoints
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All URIs are relative to *http://localhost:3000/api*
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All URIs are relative to *http://localhost:3000/api/v1*
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Class | Method | HTTP request | Description
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------------ | ------------- | ------------- | -------------
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*Cheminee::DefaultApi* | [**
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*Cheminee::DefaultApi* | [**v1_indexes_index_bulk_index_post**](docs/DefaultApi.md#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
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*Cheminee::DefaultApi* | [**v1_indexes_index_get**](docs/DefaultApi.md#v1_indexes_index_get) | **GET** /v1/indexes/{index} | Get extended information about an index
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*Cheminee::DefaultApi* | [**v1_indexes_index_post**](docs/DefaultApi.md#v1_indexes_index_post) | **POST** /v1/indexes/{index} | Create an index
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*Cheminee::DefaultApi* | [**v1_indexes_index_search_basic_get**](docs/DefaultApi.md#v1_indexes_index_search_basic_get) | **GET** /v1/indexes/{index}/search/basic | Perform basic query search against index
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*Cheminee::DefaultApi* | [**v1_indexes_index_search_substructure_get**](docs/DefaultApi.md#v1_indexes_index_search_substructure_get) | **GET** /v1/indexes/{index}/search/substructure | Perform substructure search against index
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*Cheminee::DefaultApi* | [**v1_schemas_get**](docs/DefaultApi.md#v1_schemas_get) | **GET** /v1/schemas | List schemas available for creating indexes
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*Cheminee::DefaultApi* | [**v1_standardize_post**](docs/DefaultApi.md#v1_standardize_post) | **POST** /v1/standardize | Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
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*Cheminee::DefaultApi* | [**standardize_post**](docs/DefaultApi.md#standardize_post) | **POST** /standardize |
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## Documentation for Models
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- [Cheminee::
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- [Cheminee::
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- [Cheminee::CreateIndexError](docs/CreateIndexError.md)
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- [Cheminee::GetIndexesResponseError](docs/GetIndexesResponseError.md)
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- [Cheminee::IndexMeta](docs/IndexMeta.md)
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- [Cheminee::IndexSchema](docs/IndexSchema.md)
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- [Cheminee::QueryResponseError](docs/QueryResponseError.md)
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- [Cheminee::QuerySearchHit](docs/QuerySearchHit.md)
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- [Cheminee::Schema](docs/Schema.md)
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- [Cheminee::Smiles](docs/Smiles.md)
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- [Cheminee::StandardizedSmiles](docs/StandardizedSmiles.md)
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- [Cheminee::StructureSearchHit](docs/StructureSearchHit.md)
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- [Cheminee::Smile](docs/Smile.md)
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- [Cheminee::StandardizedSmile](docs/StandardizedSmile.md)
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## Documentation for Authorization
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The version of the OpenAPI document: 1.0
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Generated by: https://openapi-generator.tech
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OpenAPI Generator version: 7.
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OpenAPI Generator version: 7.0.0-SNAPSHOT
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=end
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s.description = "Cheminée: The Chemical Structure Search Engine"
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s.license = "Unlicense"
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data/docs/DefaultApi.md
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# Cheminee::DefaultApi
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All URIs are relative to *http://localhost:3000/api*
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All URIs are relative to *http://localhost:3000/api/v1*
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| Method | HTTP request | Description |
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| ------ | ------------ | ----------- |
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| [**v1_indexes_index_bulk_index_post**](DefaultApi.md#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 |
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| [**v1_indexes_index_get**](DefaultApi.md#v1_indexes_index_get) | **GET** /v1/indexes/{index} | Get extended information about an index |
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| [**v1_indexes_index_post**](DefaultApi.md#v1_indexes_index_post) | **POST** /v1/indexes/{index} | Create an index |
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| [**v1_indexes_index_search_basic_get**](DefaultApi.md#v1_indexes_index_search_basic_get) | **GET** /v1/indexes/{index}/search/basic | Perform basic query search against index |
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| [**v1_indexes_index_search_substructure_get**](DefaultApi.md#v1_indexes_index_search_substructure_get) | **GET** /v1/indexes/{index}/search/substructure | Perform substructure search against index |
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| [**v1_schemas_get**](DefaultApi.md#v1_schemas_get) | **GET** /v1/schemas | List schemas available for creating indexes |
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| [**v1_standardize_post**](DefaultApi.md#v1_standardize_post) | **POST** /v1/standardize | Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines |
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| [**standardize_post**](DefaultApi.md#standardize_post) | **POST** /standardize | |
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### Examples
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```ruby
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require 'time'
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```
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#### Using the v1_indexes_get_with_http_info variant
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This returns an Array which contains the response data, status code and headers.
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```ruby
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```
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### Return type
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### Authorization
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No authorization required
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### HTTP request headers
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> <PostIndexBulkResponseOk> v1_indexes_index_bulk_index_post(index, bulk_request)
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Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
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### Examples
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```ruby
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api_instance = Cheminee::DefaultApi.new
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index = 'index_example' # String |
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bulk_request = Cheminee::BulkRequest.new({docs: [Cheminee::BulkRequestDoc.new({smiles: 'smiles_example'})]}) # BulkRequest |
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# Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
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result = api_instance.v1_indexes_index_bulk_index_post(index, bulk_request)
|
95
|
-
p result
|
96
|
-
rescue Cheminee::ApiError => e
|
97
|
-
puts "Error when calling DefaultApi->v1_indexes_index_bulk_index_post: #{e}"
|
98
|
-
end
|
99
|
-
```
|
100
|
-
|
101
|
-
#### Using the v1_indexes_index_bulk_index_post_with_http_info variant
|
102
|
-
|
103
|
-
This returns an Array which contains the response data, status code and headers.
|
104
|
-
|
105
|
-
> <Array(<PostIndexBulkResponseOk>, Integer, Hash)> v1_indexes_index_bulk_index_post_with_http_info(index, bulk_request)
|
106
|
-
|
107
|
-
```ruby
|
108
|
-
begin
|
109
|
-
# Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
|
110
|
-
data, status_code, headers = api_instance.v1_indexes_index_bulk_index_post_with_http_info(index, bulk_request)
|
111
|
-
p status_code # => 2xx
|
112
|
-
p headers # => { ... }
|
113
|
-
p data # => <PostIndexBulkResponseOk>
|
114
|
-
rescue Cheminee::ApiError => e
|
115
|
-
puts "Error when calling DefaultApi->v1_indexes_index_bulk_index_post_with_http_info: #{e}"
|
116
|
-
end
|
117
|
-
```
|
118
|
-
|
119
|
-
### Parameters
|
120
|
-
|
121
|
-
| Name | Type | Description | Notes |
|
122
|
-
| ---- | ---- | ----------- | ----- |
|
123
|
-
| **index** | **String** | | |
|
124
|
-
| **bulk_request** | [**BulkRequest**](BulkRequest.md) | | |
|
125
|
-
|
126
|
-
### Return type
|
127
|
-
|
128
|
-
[**PostIndexBulkResponseOk**](PostIndexBulkResponseOk.md)
|
129
|
-
|
130
|
-
### Authorization
|
131
|
-
|
132
|
-
No authorization required
|
133
|
-
|
134
|
-
### HTTP request headers
|
135
|
-
|
136
|
-
- **Content-Type**: application/json; charset=utf-8
|
137
|
-
- **Accept**: application/json; charset=utf-8
|
138
|
-
|
139
|
-
|
140
|
-
## v1_indexes_index_get
|
141
|
-
|
142
|
-
> <IndexSchema> v1_indexes_index_get(index)
|
143
|
-
|
144
|
-
Get extended information about an index
|
145
|
-
|
146
|
-
### Examples
|
147
|
-
|
148
|
-
```ruby
|
149
|
-
require 'time'
|
150
|
-
require 'cheminee'
|
151
|
-
|
152
|
-
api_instance = Cheminee::DefaultApi.new
|
153
|
-
index = 'index_example' # String |
|
154
|
-
|
155
|
-
begin
|
156
|
-
# Get extended information about an index
|
157
|
-
result = api_instance.v1_indexes_index_get(index)
|
158
|
-
p result
|
159
|
-
rescue Cheminee::ApiError => e
|
160
|
-
puts "Error when calling DefaultApi->v1_indexes_index_get: #{e}"
|
161
|
-
end
|
162
|
-
```
|
163
|
-
|
164
|
-
#### Using the v1_indexes_index_get_with_http_info variant
|
165
|
-
|
166
|
-
This returns an Array which contains the response data, status code and headers.
|
167
|
-
|
168
|
-
> <Array(<IndexSchema>, Integer, Hash)> v1_indexes_index_get_with_http_info(index)
|
169
|
-
|
170
|
-
```ruby
|
171
|
-
begin
|
172
|
-
# Get extended information about an index
|
173
|
-
data, status_code, headers = api_instance.v1_indexes_index_get_with_http_info(index)
|
174
|
-
p status_code # => 2xx
|
175
|
-
p headers # => { ... }
|
176
|
-
p data # => <IndexSchema>
|
177
|
-
rescue Cheminee::ApiError => e
|
178
|
-
puts "Error when calling DefaultApi->v1_indexes_index_get_with_http_info: #{e}"
|
179
|
-
end
|
180
|
-
```
|
181
|
-
|
182
|
-
### Parameters
|
183
|
-
|
184
|
-
| Name | Type | Description | Notes |
|
185
|
-
| ---- | ---- | ----------- | ----- |
|
186
|
-
| **index** | **String** | | |
|
187
|
-
|
188
|
-
### Return type
|
189
|
-
|
190
|
-
[**IndexSchema**](IndexSchema.md)
|
191
|
-
|
192
|
-
### Authorization
|
193
|
-
|
194
|
-
No authorization required
|
195
|
-
|
196
|
-
### HTTP request headers
|
197
|
-
|
198
|
-
- **Content-Type**: Not defined
|
199
|
-
- **Accept**: application/json; charset=utf-8
|
200
|
-
|
201
|
-
|
202
|
-
## v1_indexes_index_post
|
203
|
-
|
204
|
-
> <IndexMeta> v1_indexes_index_post(index, schema, opts)
|
205
|
-
|
206
|
-
Create an index
|
207
|
-
|
208
|
-
### Examples
|
209
|
-
|
210
|
-
```ruby
|
211
|
-
require 'time'
|
212
|
-
require 'cheminee'
|
213
|
-
|
214
|
-
api_instance = Cheminee::DefaultApi.new
|
215
|
-
index = 'index_example' # String |
|
216
|
-
schema = 'schema_example' # String |
|
217
|
-
opts = {
|
218
|
-
sort_by: 'sort_by_example' # String |
|
219
|
-
}
|
220
|
-
|
221
|
-
begin
|
222
|
-
# Create an index
|
223
|
-
result = api_instance.v1_indexes_index_post(index, schema, opts)
|
224
|
-
p result
|
225
|
-
rescue Cheminee::ApiError => e
|
226
|
-
puts "Error when calling DefaultApi->v1_indexes_index_post: #{e}"
|
227
|
-
end
|
228
|
-
```
|
229
|
-
|
230
|
-
#### Using the v1_indexes_index_post_with_http_info variant
|
231
|
-
|
232
|
-
This returns an Array which contains the response data, status code and headers.
|
233
|
-
|
234
|
-
> <Array(<IndexMeta>, Integer, Hash)> v1_indexes_index_post_with_http_info(index, schema, opts)
|
235
|
-
|
236
|
-
```ruby
|
237
|
-
begin
|
238
|
-
# Create an index
|
239
|
-
data, status_code, headers = api_instance.v1_indexes_index_post_with_http_info(index, schema, opts)
|
240
|
-
p status_code # => 2xx
|
241
|
-
p headers # => { ... }
|
242
|
-
p data # => <IndexMeta>
|
243
|
-
rescue Cheminee::ApiError => e
|
244
|
-
puts "Error when calling DefaultApi->v1_indexes_index_post_with_http_info: #{e}"
|
245
|
-
end
|
246
|
-
```
|
247
|
-
|
248
|
-
### Parameters
|
249
|
-
|
250
|
-
| Name | Type | Description | Notes |
|
251
|
-
| ---- | ---- | ----------- | ----- |
|
252
|
-
| **index** | **String** | | |
|
253
|
-
| **schema** | **String** | | |
|
254
|
-
| **sort_by** | **String** | | [optional] |
|
255
|
-
|
256
|
-
### Return type
|
257
|
-
|
258
|
-
[**IndexMeta**](IndexMeta.md)
|
259
|
-
|
260
|
-
### Authorization
|
261
|
-
|
262
|
-
No authorization required
|
263
|
-
|
264
|
-
### HTTP request headers
|
265
|
-
|
266
|
-
- **Content-Type**: Not defined
|
267
|
-
- **Accept**: application/json; charset=utf-8
|
268
|
-
|
269
|
-
|
270
|
-
## v1_indexes_index_search_basic_get
|
271
|
-
|
272
|
-
> <Array<QuerySearchHit>> v1_indexes_index_search_basic_get(index, query, opts)
|
273
|
-
|
274
|
-
Perform basic query search against index
|
275
|
-
|
276
|
-
### Examples
|
277
|
-
|
278
|
-
```ruby
|
279
|
-
require 'time'
|
280
|
-
require 'cheminee'
|
281
|
-
|
282
|
-
api_instance = Cheminee::DefaultApi.new
|
283
|
-
index = 'index_example' # String |
|
284
|
-
query = 'query_example' # String |
|
285
|
-
opts = {
|
286
|
-
limit: 56 # Integer |
|
287
|
-
}
|
288
|
-
|
289
|
-
begin
|
290
|
-
# Perform basic query search against index
|
291
|
-
result = api_instance.v1_indexes_index_search_basic_get(index, query, opts)
|
292
|
-
p result
|
293
|
-
rescue Cheminee::ApiError => e
|
294
|
-
puts "Error when calling DefaultApi->v1_indexes_index_search_basic_get: #{e}"
|
295
|
-
end
|
296
|
-
```
|
297
|
-
|
298
|
-
#### Using the v1_indexes_index_search_basic_get_with_http_info variant
|
299
|
-
|
300
|
-
This returns an Array which contains the response data, status code and headers.
|
301
|
-
|
302
|
-
> <Array(<Array<QuerySearchHit>>, Integer, Hash)> v1_indexes_index_search_basic_get_with_http_info(index, query, opts)
|
303
|
-
|
304
|
-
```ruby
|
305
|
-
begin
|
306
|
-
# Perform basic query search against index
|
307
|
-
data, status_code, headers = api_instance.v1_indexes_index_search_basic_get_with_http_info(index, query, opts)
|
308
|
-
p status_code # => 2xx
|
309
|
-
p headers # => { ... }
|
310
|
-
p data # => <Array<QuerySearchHit>>
|
311
|
-
rescue Cheminee::ApiError => e
|
312
|
-
puts "Error when calling DefaultApi->v1_indexes_index_search_basic_get_with_http_info: #{e}"
|
313
|
-
end
|
314
|
-
```
|
315
|
-
|
316
|
-
### Parameters
|
317
|
-
|
318
|
-
| Name | Type | Description | Notes |
|
319
|
-
| ---- | ---- | ----------- | ----- |
|
320
|
-
| **index** | **String** | | |
|
321
|
-
| **query** | **String** | | |
|
322
|
-
| **limit** | **Integer** | | [optional] |
|
323
|
-
|
324
|
-
### Return type
|
325
|
-
|
326
|
-
[**Array<QuerySearchHit>**](QuerySearchHit.md)
|
327
|
-
|
328
|
-
### Authorization
|
329
|
-
|
330
|
-
No authorization required
|
331
|
-
|
332
|
-
### HTTP request headers
|
333
|
-
|
334
|
-
- **Content-Type**: Not defined
|
335
|
-
- **Accept**: application/json; charset=utf-8
|
336
|
-
|
337
|
-
|
338
|
-
## v1_indexes_index_search_substructure_get
|
339
|
-
|
340
|
-
> <Array<StructureSearchHit>> v1_indexes_index_search_substructure_get(index, smiles, opts)
|
341
|
-
|
342
|
-
Perform substructure search against index
|
343
|
-
|
344
|
-
### Examples
|
345
|
-
|
346
|
-
```ruby
|
347
|
-
require 'time'
|
348
|
-
require 'cheminee'
|
349
|
-
|
350
|
-
api_instance = Cheminee::DefaultApi.new
|
351
|
-
index = 'index_example' # String |
|
352
|
-
smiles = 'smiles_example' # String |
|
353
|
-
opts = {
|
354
|
-
result_limit: 56, # Integer |
|
355
|
-
tautomer_limit: 56, # Integer |
|
356
|
-
extra_query: 'extra_query_example' # String |
|
357
|
-
}
|
358
|
-
|
359
|
-
begin
|
360
|
-
# Perform substructure search against index
|
361
|
-
result = api_instance.v1_indexes_index_search_substructure_get(index, smiles, opts)
|
362
|
-
p result
|
363
|
-
rescue Cheminee::ApiError => e
|
364
|
-
puts "Error when calling DefaultApi->v1_indexes_index_search_substructure_get: #{e}"
|
365
|
-
end
|
366
|
-
```
|
367
|
-
|
368
|
-
#### Using the v1_indexes_index_search_substructure_get_with_http_info variant
|
369
|
-
|
370
|
-
This returns an Array which contains the response data, status code and headers.
|
371
|
-
|
372
|
-
> <Array(<Array<StructureSearchHit>>, Integer, Hash)> v1_indexes_index_search_substructure_get_with_http_info(index, smiles, opts)
|
373
|
-
|
374
|
-
```ruby
|
375
|
-
begin
|
376
|
-
# Perform substructure search against index
|
377
|
-
data, status_code, headers = api_instance.v1_indexes_index_search_substructure_get_with_http_info(index, smiles, opts)
|
378
|
-
p status_code # => 2xx
|
379
|
-
p headers # => { ... }
|
380
|
-
p data # => <Array<StructureSearchHit>>
|
381
|
-
rescue Cheminee::ApiError => e
|
382
|
-
puts "Error when calling DefaultApi->v1_indexes_index_search_substructure_get_with_http_info: #{e}"
|
383
|
-
end
|
384
|
-
```
|
385
|
-
|
386
|
-
### Parameters
|
387
|
-
|
388
|
-
| Name | Type | Description | Notes |
|
389
|
-
| ---- | ---- | ----------- | ----- |
|
390
|
-
| **index** | **String** | | |
|
391
|
-
| **smiles** | **String** | | |
|
392
|
-
| **result_limit** | **Integer** | | [optional] |
|
393
|
-
| **tautomer_limit** | **Integer** | | [optional] |
|
394
|
-
| **extra_query** | **String** | | [optional] |
|
395
|
-
|
396
|
-
### Return type
|
397
|
-
|
398
|
-
[**Array<StructureSearchHit>**](StructureSearchHit.md)
|
399
|
-
|
400
|
-
### Authorization
|
401
|
-
|
402
|
-
No authorization required
|
403
|
-
|
404
|
-
### HTTP request headers
|
405
|
-
|
406
|
-
- **Content-Type**: Not defined
|
407
|
-
- **Accept**: application/json; charset=utf-8
|
408
|
-
|
409
|
-
|
410
|
-
## v1_schemas_get
|
411
|
-
|
412
|
-
> <Array<Schema>> v1_schemas_get
|
413
|
-
|
414
|
-
List schemas available for creating indexes
|
415
|
-
|
416
|
-
### Examples
|
417
|
-
|
418
|
-
```ruby
|
419
|
-
require 'time'
|
420
|
-
require 'cheminee'
|
421
|
-
|
422
|
-
api_instance = Cheminee::DefaultApi.new
|
423
|
-
|
424
|
-
begin
|
425
|
-
# List schemas available for creating indexes
|
426
|
-
result = api_instance.v1_schemas_get
|
427
|
-
p result
|
428
|
-
rescue Cheminee::ApiError => e
|
429
|
-
puts "Error when calling DefaultApi->v1_schemas_get: #{e}"
|
430
|
-
end
|
431
|
-
```
|
432
|
-
|
433
|
-
#### Using the v1_schemas_get_with_http_info variant
|
434
|
-
|
435
|
-
This returns an Array which contains the response data, status code and headers.
|
436
|
-
|
437
|
-
> <Array(<Array<Schema>>, Integer, Hash)> v1_schemas_get_with_http_info
|
438
|
-
|
439
|
-
```ruby
|
440
|
-
begin
|
441
|
-
# List schemas available for creating indexes
|
442
|
-
data, status_code, headers = api_instance.v1_schemas_get_with_http_info
|
443
|
-
p status_code # => 2xx
|
444
|
-
p headers # => { ... }
|
445
|
-
p data # => <Array<Schema>>
|
446
|
-
rescue Cheminee::ApiError => e
|
447
|
-
puts "Error when calling DefaultApi->v1_schemas_get_with_http_info: #{e}"
|
448
|
-
end
|
449
|
-
```
|
450
|
-
|
451
|
-
### Parameters
|
452
|
-
|
453
|
-
This endpoint does not need any parameter.
|
454
|
-
|
455
|
-
### Return type
|
456
|
-
|
457
|
-
[**Array<Schema>**](Schema.md)
|
458
|
-
|
459
|
-
### Authorization
|
460
|
-
|
461
|
-
No authorization required
|
462
|
-
|
463
|
-
### HTTP request headers
|
464
|
-
|
465
|
-
- **Content-Type**: Not defined
|
466
|
-
- **Accept**: application/json; charset=utf-8
|
467
|
-
|
468
|
-
|
469
|
-
## v1_standardize_post
|
470
|
-
|
471
|
-
> <Array<StandardizedSmiles>> v1_standardize_post(smiles)
|
472
|
-
|
473
|
-
Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
|
474
15
|
|
475
16
|
### Examples
|
476
17
|
|
@@ -479,32 +20,32 @@ require 'time'
|
|
479
20
|
require 'cheminee'
|
480
21
|
|
481
22
|
api_instance = Cheminee::DefaultApi.new
|
482
|
-
|
23
|
+
smile = [Cheminee::Smile.new({smile: 'smile_example'})] # Array<Smile> |
|
483
24
|
|
484
25
|
begin
|
485
|
-
|
486
|
-
result = api_instance.
|
26
|
+
|
27
|
+
result = api_instance.standardize_post(smile)
|
487
28
|
p result
|
488
29
|
rescue Cheminee::ApiError => e
|
489
|
-
puts "Error when calling DefaultApi->
|
30
|
+
puts "Error when calling DefaultApi->standardize_post: #{e}"
|
490
31
|
end
|
491
32
|
```
|
492
33
|
|
493
|
-
#### Using the
|
34
|
+
#### Using the standardize_post_with_http_info variant
|
494
35
|
|
495
36
|
This returns an Array which contains the response data, status code and headers.
|
496
37
|
|
497
|
-
> <Array(<Array<
|
38
|
+
> <Array(<Array<StandardizedSmile>>, Integer, Hash)> standardize_post_with_http_info(smile)
|
498
39
|
|
499
40
|
```ruby
|
500
41
|
begin
|
501
|
-
|
502
|
-
data, status_code, headers = api_instance.
|
42
|
+
|
43
|
+
data, status_code, headers = api_instance.standardize_post_with_http_info(smile)
|
503
44
|
p status_code # => 2xx
|
504
45
|
p headers # => { ... }
|
505
|
-
p data # => <Array<
|
46
|
+
p data # => <Array<StandardizedSmile>>
|
506
47
|
rescue Cheminee::ApiError => e
|
507
|
-
puts "Error when calling DefaultApi->
|
48
|
+
puts "Error when calling DefaultApi->standardize_post_with_http_info: #{e}"
|
508
49
|
end
|
509
50
|
```
|
510
51
|
|
@@ -512,11 +53,11 @@ end
|
|
512
53
|
|
513
54
|
| Name | Type | Description | Notes |
|
514
55
|
| ---- | ---- | ----------- | ----- |
|
515
|
-
| **
|
56
|
+
| **smile** | [**Array<Smile>**](Smile.md) | | |
|
516
57
|
|
517
58
|
### Return type
|
518
59
|
|
519
|
-
[**Array<
|
60
|
+
[**Array<StandardizedSmile>**](StandardizedSmile.md)
|
520
61
|
|
521
62
|
### Authorization
|
522
63
|
|