docs/DefaultApi
Cheminee::DefaultApi
All URIs are relative to http://localhost:4001/api
Method | HTTP request | Description |
---|---|---|
v1_convert_mol_block_to_smiles_post | POST /v1/convert/mol_block_to_smiles | Convert a list of SMILES to molblocks |
v1_convert_smiles_to_mol_block_post | POST /v1/convert/smiles_to_mol_block | Convert a list of molblocks to SMILES |
v1_indexes_get | GET /v1/indexes | List indexes |
v1_indexes_index_bulk_delete_delete | DELETE /v1/indexes/{index}/bulk_delete | Delete a list of smiles (after standardization) from an index |
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 |
v1_indexes_index_delete | DELETE /v1/indexes/{index} | Delete an index |
v1_indexes_index_get | GET /v1/indexes/{index} | Get extended information about an index |
v1_indexes_index_merge_post | POST /v1/indexes/{index}/merge | Merge segments inside the index |
v1_indexes_index_post | POST /v1/indexes/{index} | Create an index |
v1_indexes_index_search_basic_get | GET /v1/indexes/{index}/search/basic | Perform basic query search against index |
v1_indexes_index_search_identity_get | GET /v1/indexes/{index}/search/identity | Perform identity search (i.e. exact match) against index |
v1_indexes_index_search_similarity_get | GET /v1/indexes/{index}/search/similarity | Perform similarity search against index |
v1_indexes_index_search_substructure_get | GET /v1/indexes/{index}/search/substructure | Perform substructure search against index |
v1_indexes_index_search_superstructure_get | GET /v1/indexes/{index}/search/superstructure | Perform superstructure search against index |
v1_schemas_get | GET /v1/schemas | List schemas available for creating indexes |
v1_standardize_post | POST /v1/standardize | Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines |
v1_convert_mol_block_to_smiles_post
> > v1_convert_mol_block_to_smiles_post(sanitize, mol_block)
Convert a list of SMILES to molblocks
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new sanitize = 'sanitize_example' # String | mol_block = [Cheminee::MolBlock.new({mol_block: 'mol_block_example'})] # Array | 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 "Error when calling DefaultApi->v1_convert_mol_block_to_smiles_post: #{e}" end
Using the v1_convert_mol_block_to_smiles_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_convert_mol_block_to_smiles_post_with_http_info(sanitize, mol_block)
begin # Convert a list of SMILES to molblocks data, status_code, headers = api_instance.v1_convert_mol_block_to_smiles_post_with_http_info(sanitize, mol_block) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_convert_mol_block_to_smiles_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
sanitize | String | ||
mol_block | Array<MolBlock> |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: application/json; charset=utf-8
- Accept: application/json
v1_convert_smiles_to_mol_block_post
> > v1_convert_smiles_to_mol_block_post(smiles)
Convert a list of molblocks to SMILES
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new smiles = [Cheminee::Smiles.new({smiles: 'smiles_example'})] # Array | begin # Convert a list of molblocks to SMILES result = api_instance.v1_convert_smiles_to_mol_block_post(smiles) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_convert_smiles_to_mol_block_post: #{e}" end
Using the v1_convert_smiles_to_mol_block_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_convert_smiles_to_mol_block_post_with_http_info(smiles)
begin # Convert a list of molblocks to SMILES data, status_code, headers = api_instance.v1_convert_smiles_to_mol_block_post_with_http_info(smiles) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_convert_smiles_to_mol_block_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
smiles | Array<Smiles> |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: application/json; charset=utf-8
- Accept: application/json
v1_indexes_get
> > v1_indexes_get
List indexes
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new begin # List indexes result = api_instance.v1_indexes_get p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_get: #{e}" end
Using the v1_indexes_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_get_with_http_info
begin # List indexes data, status_code, headers = api_instance.v1_indexes_get_with_http_info p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_get_with_http_info: #{e}" end
Parameters
This endpoint does not need any parameter.
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_bulk_delete_delete
> v1_indexes_index_bulk_delete_delete(index, bulk_request)
Delete a list of smiles (after standardization) from an index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | bulk_request = Cheminee::BulkRequest.new({docs: [Cheminee::BulkRequestDoc.new({smiles: 'smiles_example'})]}) # BulkRequest | begin # Delete a list of smiles (after standardization) from an index result = api_instance.v1_indexes_index_bulk_delete_delete(index, bulk_request) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_bulk_delete_delete: #{e}" end
Using the v1_indexes_index_bulk_delete_delete_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> , Integer, Hash)> v1_indexes_index_bulk_delete_delete_with_http_info(index, bulk_request)
begin # Delete a list of smiles (after standardization) from an index data, status_code, headers = api_instance.v1_indexes_index_bulk_delete_delete_with_http_info(index, bulk_request) p status_code # => 2xx p headers # => { ... } p data # => rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_bulk_delete_delete_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
bulk_request | BulkRequest |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: application/json; charset=utf-8
- Accept: application/json
v1_indexes_index_bulk_index_post
> v1_indexes_index_bulk_index_post(index, bulk_request)
Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | bulk_request = Cheminee::BulkRequest.new({docs: [Cheminee::BulkRequestDoc.new({smiles: 'smiles_example'})]}) # BulkRequest | begin # Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable result = api_instance.v1_indexes_index_bulk_index_post(index, bulk_request) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_bulk_index_post: #{e}" end
Using the v1_indexes_index_bulk_index_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> , Integer, Hash)> v1_indexes_index_bulk_index_post_with_http_info(index, bulk_request)
begin # Index a list of SMILES and associated, free-form JSON attributes which are indexed and searchable data, status_code, headers = api_instance.v1_indexes_index_bulk_index_post_with_http_info(index, bulk_request) p status_code # => 2xx p headers # => { ... } p data # => rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_bulk_index_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
bulk_request | BulkRequest |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: application/json; charset=utf-8
- Accept: application/json
v1_indexes_index_delete
> v1_indexes_index_delete(index)
Delete an index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | begin # Delete an index result = api_instance.v1_indexes_index_delete(index) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_delete: #{e}" end
Using the v1_indexes_index_delete_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> , Integer, Hash)> v1_indexes_index_delete_with_http_info(index)
begin # Delete an index data, status_code, headers = api_instance.v1_indexes_index_delete_with_http_info(index) p status_code # => 2xx p headers # => { ... } p data # => rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_delete_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_get
> v1_indexes_index_get(index)
Get extended information about an index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | begin # Get extended information about an index result = api_instance.v1_indexes_index_get(index) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_get: #{e}" end
Using the v1_indexes_index_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> , Integer, Hash)> v1_indexes_index_get_with_http_info(index)
begin # Get extended information about an index data, status_code, headers = api_instance.v1_indexes_index_get_with_http_info(index) p status_code # => 2xx p headers # => { ... } p data # => rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_merge_post
> String v1_indexes_index_merge_post(index)
Merge segments inside the index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | begin # Merge segments inside the index result = api_instance.v1_indexes_index_merge_post(index) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_merge_post: #{e}" end
Using the v1_indexes_index_merge_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> v1_indexes_index_merge_post_with_http_info(index)
begin # Merge segments inside the index data, status_code, headers = api_instance.v1_indexes_index_merge_post_with_http_info(index) p status_code # => 2xx p headers # => { ... } p data # => String rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_merge_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String |
Return type
String
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json, application/json; charset=utf-8
v1_indexes_index_post
> v1_indexes_index_post(index, schema)
Create an index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | schema = 'schema_example' # String | begin # Create an index result = api_instance.v1_indexes_index_post(index, schema) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_post: #{e}" end
Using the v1_indexes_index_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> , Integer, Hash)> v1_indexes_index_post_with_http_info(index, schema)
begin # Create an index data, status_code, headers = api_instance.v1_indexes_index_post_with_http_info(index, schema) p status_code # => 2xx p headers # => { ... } p data # => rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
schema | String |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_search_basic_get
> > v1_indexes_index_search_basic_get(index, query, opts)
Perform basic query search against index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | query = 'query_example' # String | opts = { limit: 56 # Integer | } begin # Perform basic query search against index result = api_instance.v1_indexes_index_search_basic_get(index, query, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_basic_get: #{e}" end
Using the v1_indexes_index_search_basic_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_index_search_basic_get_with_http_info(index, query, opts)
begin # Perform basic query search against index data, status_code, headers = api_instance.v1_indexes_index_search_basic_get_with_http_info(index, query, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_basic_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
query | String | ||
limit | Integer | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_search_identity_get
> > v1_indexes_index_search_identity_get(index, smiles, opts)
Perform identity search (i.e. exact match) against index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | smiles = 'smiles_example' # String | opts = { use_chirality: true, # Boolean | extra_query: 'extra_query_example', # String | use_scaffolds: true # Boolean | } begin # Perform identity search (i.e. exact match) against index result = api_instance.v1_indexes_index_search_identity_get(index, smiles, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_identity_get: #{e}" end
Using the v1_indexes_index_search_identity_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_index_search_identity_get_with_http_info(index, smiles, opts)
begin # Perform identity search (i.e. exact match) against index data, status_code, headers = api_instance.v1_indexes_index_search_identity_get_with_http_info(index, smiles, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_identity_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
smiles | String | ||
use_chirality | Boolean | [optional] | |
extra_query | String | [optional] | |
use_scaffolds | Boolean | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_search_similarity_get
> > v1_indexes_index_search_similarity_get(index, smiles, opts)
Perform similarity search against index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | smiles = 'smiles_example' # String | opts = { result_limit: 56, # Integer | tautomer_limit: 56, # Integer | search_percent_limit: 3.4, # Float | tanimoto_minimum: 3.4, # Float | extra_query: 'extra_query_example' # String | } begin # Perform similarity search against index result = api_instance.v1_indexes_index_search_similarity_get(index, smiles, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_similarity_get: #{e}" end
Using the v1_indexes_index_search_similarity_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_index_search_similarity_get_with_http_info(index, smiles, opts)
begin # Perform similarity search against index data, status_code, headers = api_instance.v1_indexes_index_search_similarity_get_with_http_info(index, smiles, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_similarity_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
smiles | String | ||
result_limit | Integer | [optional] | |
tautomer_limit | Integer | [optional] | |
search_percent_limit | Float | [optional] | |
tanimoto_minimum | Float | [optional] | |
extra_query | String | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_search_substructure_get
> > v1_indexes_index_search_substructure_get(index, smiles, opts)
Perform substructure search against index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | smiles = 'smiles_example' # String | opts = { use_chirality: true, # Boolean | result_limit: 56, # Integer | tautomer_limit: 56, # Integer | extra_query: 'extra_query_example', # String | use_scaffolds: true # Boolean | } begin # Perform substructure search against index result = api_instance.v1_indexes_index_search_substructure_get(index, smiles, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_substructure_get: #{e}" end
Using the v1_indexes_index_search_substructure_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_index_search_substructure_get_with_http_info(index, smiles, opts)
begin # Perform substructure search against index data, status_code, headers = api_instance.v1_indexes_index_search_substructure_get_with_http_info(index, smiles, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_substructure_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
smiles | String | ||
use_chirality | Boolean | [optional] | |
result_limit | Integer | [optional] | |
tautomer_limit | Integer | [optional] | |
extra_query | String | [optional] | |
use_scaffolds | Boolean | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_indexes_index_search_superstructure_get
> > v1_indexes_index_search_superstructure_get(index, smiles, opts)
Perform superstructure search against index
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new index = 'index_example' # String | smiles = 'smiles_example' # String | opts = { use_chirality: true, # Boolean | result_limit: 56, # Integer | tautomer_limit: 56, # Integer | extra_query: 'extra_query_example', # String | use_scaffolds: true # Boolean | } begin # Perform superstructure search against index result = api_instance.v1_indexes_index_search_superstructure_get(index, smiles, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_superstructure_get: #{e}" end
Using the v1_indexes_index_search_superstructure_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts)
begin # Perform superstructure search against index data, status_code, headers = api_instance.v1_indexes_index_search_superstructure_get_with_http_info(index, smiles, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_indexes_index_search_superstructure_get_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
index | String | ||
smiles | String | ||
use_chirality | Boolean | [optional] | |
result_limit | Integer | [optional] | |
tautomer_limit | Integer | [optional] | |
extra_query | String | [optional] | |
use_scaffolds | Boolean | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_schemas_get
> > v1_schemas_get
List schemas available for creating indexes
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new begin # List schemas available for creating indexes result = api_instance.v1_schemas_get p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_schemas_get: #{e}" end
Using the v1_schemas_get_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_schemas_get_with_http_info
begin # List schemas available for creating indexes data, status_code, headers = api_instance.v1_schemas_get_with_http_info p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_schemas_get_with_http_info: #{e}" end
Parameters
This endpoint does not need any parameter.
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: Not defined
- Accept: application/json
v1_standardize_post
> > v1_standardize_post(smiles, opts)
Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines
Examples
require 'time' require 'cheminee' api_instance = Cheminee::DefaultApi.new smiles = [Cheminee::Smiles.new({smiles: 'smiles_example'})] # Array | opts = { attempt_fix: 'attempt_fix_example' # String | } begin # Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines result = api_instance.v1_standardize_post(smiles, opts) p result rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_standardize_post: #{e}" end
Using the v1_standardize_post_with_http_info variant
This returns an Array which contains the response data, status code and headers.
> >, Integer, Hash)> v1_standardize_post_with_http_info(smiles, opts)
begin # Pass a list of SMILES through fragment_parent, uncharger, and canonicalization routines data, status_code, headers = api_instance.v1_standardize_post_with_http_info(smiles, opts) p status_code # => 2xx p headers # => { ... } p data # => > rescue Cheminee::ApiError => e puts "Error when calling DefaultApi->v1_standardize_post_with_http_info: #{e}" end
Parameters
Name | Type | Description | Notes |
---|---|---|---|
smiles | Array<Smiles> | ||
attempt_fix | String | [optional] |
Return type
Authorization
No authorization required
HTTP request headers
- Content-Type: application/json; charset=utf-8
- Accept: application/json