cheminee 0.0.14
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 +7 -0
- data/Gemfile +9 -0
- data/Gemfile.lock +72 -0
- data/README.md +112 -0
- data/Rakefile +10 -0
- data/cheminee.gemspec +39 -0
- data/docs/BulkRequest.md +18 -0
- data/docs/BulkRequestDoc.md +20 -0
- data/docs/CreateIndexError.md +18 -0
- data/docs/DefaultApi.md +529 -0
- data/docs/GetIndexesResponseError.md +18 -0
- data/docs/IndexMeta.md +20 -0
- data/docs/IndexSchema.md +20 -0
- data/docs/ListIndexResponseErr.md +18 -0
- data/docs/PostIndexBulkResponseError.md +18 -0
- data/docs/PostIndexBulkResponseOk.md +18 -0
- data/docs/PostIndexBulkResponseOkStatus.md +20 -0
- data/docs/QueryResponseError.md +18 -0
- data/docs/QuerySearchHit.md +22 -0
- data/docs/Schema.md +20 -0
- data/docs/Smile.md +18 -0
- data/docs/Smiles.md +18 -0
- data/docs/StandardizedSmile.md +20 -0
- data/docs/StandardizedSmiles.md +20 -0
- data/docs/StructureResponseError.md +18 -0
- data/docs/StructureSearchHit.md +26 -0
- data/docs/SubstructureSearchHit.md +24 -0
- data/git_push.sh +57 -0
- data/lib/cheminee/api/default_api.rb +550 -0
- data/lib/cheminee/api_client.rb +393 -0
- data/lib/cheminee/api_error.rb +58 -0
- data/lib/cheminee/configuration.rb +291 -0
- data/lib/cheminee/models/bulk_request.rb +223 -0
- data/lib/cheminee/models/bulk_request_doc.rb +232 -0
- data/lib/cheminee/models/create_index_error.rb +221 -0
- data/lib/cheminee/models/get_indexes_response_error.rb +221 -0
- data/lib/cheminee/models/index_meta.rb +237 -0
- data/lib/cheminee/models/index_schema.rb +233 -0
- data/lib/cheminee/models/list_index_response_err.rb +221 -0
- data/lib/cheminee/models/post_index_bulk_response_error.rb +221 -0
- data/lib/cheminee/models/post_index_bulk_response_ok.rb +223 -0
- data/lib/cheminee/models/post_index_bulk_response_ok_status.rb +223 -0
- data/lib/cheminee/models/query_response_error.rb +221 -0
- data/lib/cheminee/models/query_search_hit.rb +249 -0
- data/lib/cheminee/models/schema.rb +233 -0
- data/lib/cheminee/models/smile.rb +221 -0
- data/lib/cheminee/models/smiles.rb +221 -0
- data/lib/cheminee/models/standardized_smile.rb +223 -0
- data/lib/cheminee/models/standardized_smiles.rb +223 -0
- data/lib/cheminee/models/structure_response_error.rb +221 -0
- data/lib/cheminee/models/structure_search_hit.rb +281 -0
- data/lib/cheminee/models/substructure_search_hit.rb +265 -0
- data/lib/cheminee/version.rb +15 -0
- data/lib/cheminee.rb +57 -0
- data/openapi-generator-config.json +7 -0
- data/openapi.json +77 -0
- data/pkg/cheminee-0.0.14.gem +0 -0
- data/spec/api/default_api_spec.rb +45 -0
- data/spec/api_client_spec.rb +228 -0
- data/spec/configuration_spec.rb +42 -0
- data/spec/models/bulk_request_doc_spec.rb +42 -0
- data/spec/models/bulk_request_spec.rb +36 -0
- data/spec/models/create_index_error_spec.rb +36 -0
- data/spec/models/get_indexes_response_error_spec.rb +36 -0
- data/spec/models/index_meta_spec.rb +42 -0
- data/spec/models/index_schema_spec.rb +42 -0
- data/spec/models/list_index_response_err_spec.rb +36 -0
- data/spec/models/post_index_bulk_response_error_spec.rb +36 -0
- data/spec/models/post_index_bulk_response_ok_spec.rb +36 -0
- data/spec/models/post_index_bulk_response_ok_status_spec.rb +42 -0
- data/spec/models/query_response_error_spec.rb +36 -0
- data/spec/models/query_search_hit_spec.rb +48 -0
- data/spec/models/schema_spec.rb +42 -0
- data/spec/models/smile_spec.rb +34 -0
- data/spec/models/smiles_spec.rb +36 -0
- data/spec/models/standardized_smile_spec.rb +40 -0
- data/spec/models/standardized_smiles_spec.rb +42 -0
- data/spec/models/structure_response_error_spec.rb +36 -0
- data/spec/models/structure_search_hit_spec.rb +60 -0
- data/spec/models/substructure_search_hit_spec.rb +54 -0
- data/spec/spec_helper.rb +111 -0
- metadata +187 -0
checksums.yaml
ADDED
@@ -0,0 +1,7 @@
|
|
1
|
+
---
|
2
|
+
SHA256:
|
3
|
+
metadata.gz: 2245000aaf941c82d3815031b336ae318c70412ccc30e8f8e231353f190ad85c
|
4
|
+
data.tar.gz: ee7655419ed25badf16f610879150f0ab66d90d10bcff2c310404437e434f2a7
|
5
|
+
SHA512:
|
6
|
+
metadata.gz: 189d84e99d4476b19d0ffe05215d90c27313ed017bbe715d335b4af97c77c8b00c3b69c881c1f5e536d89f16ff89b759a549de1bcbbd101c12eb6a4d59ffc9a2
|
7
|
+
data.tar.gz: c27158dd5fe24d175d2a8229e16d67a4f68045024dafd1d6ebbe269614d491133e4938dd0dd47e1f5bd7de4a40b35e08c3a81aca880caacc955c635ea973448f
|
data/Gemfile
ADDED
data/Gemfile.lock
ADDED
@@ -0,0 +1,72 @@
|
|
1
|
+
PATH
|
2
|
+
remote: .
|
3
|
+
specs:
|
4
|
+
cheminee (0.0.14)
|
5
|
+
typhoeus (~> 1.0, >= 1.0.1)
|
6
|
+
|
7
|
+
GEM
|
8
|
+
remote: https://rubygems.org/
|
9
|
+
specs:
|
10
|
+
ast (2.4.2)
|
11
|
+
byebug (11.1.3)
|
12
|
+
coderay (1.1.3)
|
13
|
+
diff-lcs (1.5.0)
|
14
|
+
ethon (0.16.0)
|
15
|
+
ffi (>= 1.15.0)
|
16
|
+
ffi (1.16.3)
|
17
|
+
jaro_winkler (1.5.6)
|
18
|
+
method_source (1.0.0)
|
19
|
+
parallel (1.24.0)
|
20
|
+
parser (3.3.0.5)
|
21
|
+
ast (~> 2.4.1)
|
22
|
+
racc
|
23
|
+
pry (0.14.2)
|
24
|
+
coderay (~> 1.1)
|
25
|
+
method_source (~> 1.0)
|
26
|
+
pry-byebug (3.10.1)
|
27
|
+
byebug (~> 11.0)
|
28
|
+
pry (>= 0.13, < 0.15)
|
29
|
+
psych (5.1.2)
|
30
|
+
stringio
|
31
|
+
racc (1.7.3)
|
32
|
+
rainbow (3.1.1)
|
33
|
+
rake (13.0.6)
|
34
|
+
rspec (3.12.0)
|
35
|
+
rspec-core (~> 3.12.0)
|
36
|
+
rspec-expectations (~> 3.12.0)
|
37
|
+
rspec-mocks (~> 3.12.0)
|
38
|
+
rspec-core (3.12.2)
|
39
|
+
rspec-support (~> 3.12.0)
|
40
|
+
rspec-expectations (3.12.3)
|
41
|
+
diff-lcs (>= 1.2.0, < 2.0)
|
42
|
+
rspec-support (~> 3.12.0)
|
43
|
+
rspec-mocks (3.12.6)
|
44
|
+
diff-lcs (>= 1.2.0, < 2.0)
|
45
|
+
rspec-support (~> 3.12.0)
|
46
|
+
rspec-support (3.12.1)
|
47
|
+
rubocop (0.66.0)
|
48
|
+
jaro_winkler (~> 1.5.1)
|
49
|
+
parallel (~> 1.10)
|
50
|
+
parser (>= 2.5, != 2.5.1.1)
|
51
|
+
psych (>= 3.1.0)
|
52
|
+
rainbow (>= 2.2.2, < 4.0)
|
53
|
+
ruby-progressbar (~> 1.7)
|
54
|
+
unicode-display_width (>= 1.4.0, < 1.6)
|
55
|
+
ruby-progressbar (1.13.0)
|
56
|
+
stringio (3.1.0)
|
57
|
+
typhoeus (1.4.1)
|
58
|
+
ethon (>= 0.9.0)
|
59
|
+
unicode-display_width (1.5.0)
|
60
|
+
|
61
|
+
PLATFORMS
|
62
|
+
x86_64-linux
|
63
|
+
|
64
|
+
DEPENDENCIES
|
65
|
+
cheminee!
|
66
|
+
pry-byebug
|
67
|
+
rake (~> 13.0.1)
|
68
|
+
rspec (~> 3.6, >= 3.6.0)
|
69
|
+
rubocop (~> 0.66.0)
|
70
|
+
|
71
|
+
BUNDLED WITH
|
72
|
+
2.4.10
|
data/README.md
ADDED
@@ -0,0 +1,112 @@
|
|
1
|
+
# cheminee
|
2
|
+
|
3
|
+
Cheminee - the Ruby gem for the Cheminée
|
4
|
+
|
5
|
+
Cheminée: The Chemical Structure Search Engine
|
6
|
+
|
7
|
+
This SDK is automatically generated by the [OpenAPI Generator](https://openapi-generator.tech) project:
|
8
|
+
|
9
|
+
- API version: 1.0
|
10
|
+
- Package version: 0.0.14
|
11
|
+
- Build package: org.openapitools.codegen.languages.RubyClientCodegen
|
12
|
+
For more information, please visit [https://github.com/rdkit-rs/cheminee](https://github.com/rdkit-rs/cheminee)
|
13
|
+
|
14
|
+
## Installation
|
15
|
+
|
16
|
+
### Build a gem
|
17
|
+
|
18
|
+
To build the Ruby code into a gem:
|
19
|
+
|
20
|
+
```shell
|
21
|
+
gem build cheminee.gemspec
|
22
|
+
```
|
23
|
+
|
24
|
+
Then either install the gem locally:
|
25
|
+
|
26
|
+
```shell
|
27
|
+
gem install ./cheminee-0.0.14.gem
|
28
|
+
```
|
29
|
+
|
30
|
+
(for development, run `gem install --dev ./cheminee-0.0.14.gem` to install the development dependencies)
|
31
|
+
|
32
|
+
or publish the gem to a gem hosting service, e.g. [RubyGems](https://rubygems.org/).
|
33
|
+
|
34
|
+
Finally add this to the Gemfile:
|
35
|
+
|
36
|
+
gem 'cheminee', '~> 0.0.14'
|
37
|
+
|
38
|
+
### Install from Git
|
39
|
+
|
40
|
+
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:
|
41
|
+
|
42
|
+
gem 'cheminee', :git => 'https://github.com/GIT_USER_ID/GIT_REPO_ID.git'
|
43
|
+
|
44
|
+
### Include the Ruby code directly
|
45
|
+
|
46
|
+
Include the Ruby code directly using `-I` as follows:
|
47
|
+
|
48
|
+
```shell
|
49
|
+
ruby -Ilib script.rb
|
50
|
+
```
|
51
|
+
|
52
|
+
## Getting Started
|
53
|
+
|
54
|
+
Please follow the [installation](#installation) procedure and then run the following code:
|
55
|
+
|
56
|
+
```ruby
|
57
|
+
# Load the gem
|
58
|
+
require 'cheminee'
|
59
|
+
|
60
|
+
api_instance = Cheminee::DefaultApi.new
|
61
|
+
|
62
|
+
begin
|
63
|
+
#List indexes
|
64
|
+
result = api_instance.v1_indexes_get
|
65
|
+
p result
|
66
|
+
rescue Cheminee::ApiError => e
|
67
|
+
puts "Exception when calling DefaultApi->v1_indexes_get: #{e}"
|
68
|
+
end
|
69
|
+
|
70
|
+
```
|
71
|
+
|
72
|
+
## Documentation for API Endpoints
|
73
|
+
|
74
|
+
All URIs are relative to *http://localhost:3000/api*
|
75
|
+
|
76
|
+
Class | Method | HTTP request | Description
|
77
|
+
------------ | ------------- | ------------- | -------------
|
78
|
+
*Cheminee::DefaultApi* | [**v1_indexes_get**](docs/DefaultApi.md#v1_indexes_get) | **GET** /v1/indexes | List indexes
|
79
|
+
*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
|
80
|
+
*Cheminee::DefaultApi* | [**v1_indexes_index_get**](docs/DefaultApi.md#v1_indexes_index_get) | **GET** /v1/indexes/{index} | Get extended information about an index
|
81
|
+
*Cheminee::DefaultApi* | [**v1_indexes_index_post**](docs/DefaultApi.md#v1_indexes_index_post) | **POST** /v1/indexes/{index} | Create an index
|
82
|
+
*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
|
83
|
+
*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
|
84
|
+
*Cheminee::DefaultApi* | [**v1_schemas_get**](docs/DefaultApi.md#v1_schemas_get) | **GET** /v1/schemas | List schemas available for creating indexes
|
85
|
+
*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
|
86
|
+
|
87
|
+
|
88
|
+
## Documentation for Models
|
89
|
+
|
90
|
+
- [Cheminee::BulkRequest](docs/BulkRequest.md)
|
91
|
+
- [Cheminee::BulkRequestDoc](docs/BulkRequestDoc.md)
|
92
|
+
- [Cheminee::CreateIndexError](docs/CreateIndexError.md)
|
93
|
+
- [Cheminee::GetIndexesResponseError](docs/GetIndexesResponseError.md)
|
94
|
+
- [Cheminee::IndexMeta](docs/IndexMeta.md)
|
95
|
+
- [Cheminee::IndexSchema](docs/IndexSchema.md)
|
96
|
+
- [Cheminee::ListIndexResponseErr](docs/ListIndexResponseErr.md)
|
97
|
+
- [Cheminee::PostIndexBulkResponseError](docs/PostIndexBulkResponseError.md)
|
98
|
+
- [Cheminee::PostIndexBulkResponseOk](docs/PostIndexBulkResponseOk.md)
|
99
|
+
- [Cheminee::PostIndexBulkResponseOkStatus](docs/PostIndexBulkResponseOkStatus.md)
|
100
|
+
- [Cheminee::QueryResponseError](docs/QueryResponseError.md)
|
101
|
+
- [Cheminee::QuerySearchHit](docs/QuerySearchHit.md)
|
102
|
+
- [Cheminee::Schema](docs/Schema.md)
|
103
|
+
- [Cheminee::Smiles](docs/Smiles.md)
|
104
|
+
- [Cheminee::StandardizedSmiles](docs/StandardizedSmiles.md)
|
105
|
+
- [Cheminee::StructureResponseError](docs/StructureResponseError.md)
|
106
|
+
- [Cheminee::StructureSearchHit](docs/StructureSearchHit.md)
|
107
|
+
|
108
|
+
|
109
|
+
## Documentation for Authorization
|
110
|
+
|
111
|
+
Endpoints do not require authorization.
|
112
|
+
|
data/Rakefile
ADDED
data/cheminee.gemspec
ADDED
@@ -0,0 +1,39 @@
|
|
1
|
+
# -*- encoding: utf-8 -*-
|
2
|
+
|
3
|
+
=begin
|
4
|
+
#Cheminée
|
5
|
+
|
6
|
+
#Cheminée: The Chemical Structure Search Engine
|
7
|
+
|
8
|
+
The version of the OpenAPI document: 1.0
|
9
|
+
|
10
|
+
Generated by: https://openapi-generator.tech
|
11
|
+
OpenAPI Generator version: 7.3.0-SNAPSHOT
|
12
|
+
|
13
|
+
=end
|
14
|
+
|
15
|
+
$:.push File.expand_path("../lib", __FILE__)
|
16
|
+
require "cheminee/version"
|
17
|
+
|
18
|
+
Gem::Specification.new do |s|
|
19
|
+
s.name = "cheminee"
|
20
|
+
s.version = Cheminee::VERSION
|
21
|
+
s.platform = Gem::Platform::RUBY
|
22
|
+
s.authors = ["Xavier Lange"]
|
23
|
+
s.email = ["xrlange@gmail.com"]
|
24
|
+
s.homepage = "https://github.com/rdkit-rs/cheminee-ruby"
|
25
|
+
s.summary = "Cheminée Ruby Gem"
|
26
|
+
s.description = "Cheminée: The Chemical Structure Search Engine"
|
27
|
+
s.license = "Unlicense"
|
28
|
+
s.required_ruby_version = ">= 3.0"
|
29
|
+
s.metadata = {}
|
30
|
+
|
31
|
+
s.add_runtime_dependency 'typhoeus', '~> 1.0', '>= 1.0.1'
|
32
|
+
|
33
|
+
s.add_development_dependency 'rspec', '~> 3.6', '>= 3.6.0'
|
34
|
+
|
35
|
+
s.files = `find *`.split("\n").uniq.sort.select { |f| !f.empty? }
|
36
|
+
s.test_files = `find spec/*`.split("\n")
|
37
|
+
s.executables = []
|
38
|
+
s.require_paths = ["lib"]
|
39
|
+
end
|
data/docs/BulkRequest.md
ADDED
@@ -0,0 +1,18 @@
|
|
1
|
+
# Cheminee::BulkRequest
|
2
|
+
|
3
|
+
## Properties
|
4
|
+
|
5
|
+
| Name | Type | Description | Notes |
|
6
|
+
| ---- | ---- | ----------- | ----- |
|
7
|
+
| **docs** | [**Array<BulkRequestDoc>**](BulkRequestDoc.md) | | |
|
8
|
+
|
9
|
+
## Example
|
10
|
+
|
11
|
+
```ruby
|
12
|
+
require 'cheminee'
|
13
|
+
|
14
|
+
instance = Cheminee::BulkRequest.new(
|
15
|
+
docs: null
|
16
|
+
)
|
17
|
+
```
|
18
|
+
|
@@ -0,0 +1,20 @@
|
|
1
|
+
# Cheminee::BulkRequestDoc
|
2
|
+
|
3
|
+
## Properties
|
4
|
+
|
5
|
+
| Name | Type | Description | Notes |
|
6
|
+
| ---- | ---- | ----------- | ----- |
|
7
|
+
| **smiles** | **String** | | |
|
8
|
+
| **extra_data** | **Object** | This value can store an arbitrary JSON object like '{}' | [optional] |
|
9
|
+
|
10
|
+
## Example
|
11
|
+
|
12
|
+
```ruby
|
13
|
+
require 'cheminee'
|
14
|
+
|
15
|
+
instance = Cheminee::BulkRequestDoc.new(
|
16
|
+
smiles: null,
|
17
|
+
extra_data: null
|
18
|
+
)
|
19
|
+
```
|
20
|
+
|
@@ -0,0 +1,18 @@
|
|
1
|
+
# Cheminee::CreateIndexError
|
2
|
+
|
3
|
+
## Properties
|
4
|
+
|
5
|
+
| Name | Type | Description | Notes |
|
6
|
+
| ---- | ---- | ----------- | ----- |
|
7
|
+
| **error** | **String** | | |
|
8
|
+
|
9
|
+
## Example
|
10
|
+
|
11
|
+
```ruby
|
12
|
+
require 'cheminee'
|
13
|
+
|
14
|
+
instance = Cheminee::CreateIndexError.new(
|
15
|
+
error: null
|
16
|
+
)
|
17
|
+
```
|
18
|
+
|