cheminee 0.0.14 → 0.0.15
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- 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
CHANGED
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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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data.tar.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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ethon (>= 0.9.0)
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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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-
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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::ListIndexResponseErr](docs/ListIndexResponseErr.md)
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- [Cheminee::PostIndexBulkResponseError](docs/PostIndexBulkResponseError.md)
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- [Cheminee::PostIndexBulkResponseOk](docs/PostIndexBulkResponseOk.md)
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- [Cheminee::PostIndexBulkResponseOkStatus](docs/PostIndexBulkResponseOkStatus.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::StructureResponseError](docs/StructureResponseError.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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data/cheminee.gemspec
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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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s.required_ruby_version = ">= 3.0"
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s.metadata = {}
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s.add_runtime_dependency 'typhoeus', '~> 1.0', '>= 1.0.1'
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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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##
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## standardize_post
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> <Array<
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> <Array<StandardizedSmile>> standardize_post(smile)
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List indexes
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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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-
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begin
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# List indexes
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result = api_instance.v1_indexes_get
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p result
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rescue Cheminee::ApiError => e
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puts "Error when calling DefaultApi->v1_indexes_get: #{e}"
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end
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```
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-
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#### Using the v1_indexes_get_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<IndexMeta>>, Integer, Hash)> v1_indexes_get_with_http_info
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-
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```ruby
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begin
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# List indexes
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data, status_code, headers = api_instance.v1_indexes_get_with_http_info
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p status_code # => 2xx
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p headers # => { ... }
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p data # => <Array<IndexMeta>>
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rescue Cheminee::ApiError => e
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puts "Error when calling DefaultApi->v1_indexes_get_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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This endpoint does not need any parameter.
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### Return type
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[**Array<IndexMeta>**](IndexMeta.md)
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### Authorization
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No authorization required
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### HTTP request headers
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- **Content-Type**: Not defined
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- **Accept**: application/json; charset=utf-8
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## v1_indexes_index_bulk_index_post
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> <PostIndexBulkResponseOk> v1_indexes_index_bulk_index_post(index, bulk_request)
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-
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Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
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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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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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-
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begin
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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
|
|