Chemaxon

Chemaxon Standardized molecule search API

Endpoints to search for query structure in specified list of target structures while using standardization on structures

GitHub OpenAPI

Operations 4

POST /rest-v1/db/duplicate Finds duplicates of query structure in specified list of target structures… #
POST /rest-v1/db/findDuplicates Find duplications in the given structure list regarding to the settings defined… #
POST /rest-v1/db/similarity Finds the similarity of the query structure and each target, while using… #
POST /rest-v1/db/substructure Find targets containing the query structure as substructure while using… #

Documentation

📖
Documentation
https://docs.chemaxon.com/latest/jchem-microservices_developer-guide.html
📖
Documentation
https://docs.chemaxon.com/latest/compound-registration_api-documentation.html

Specifications

⚙
OpenAPI
https://artifacts.apis.io/chemaxon/openapi/chemaxon-standardized-molecule-search-api-openapi.yml

Schemas & Data

📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-stateless-similarity-search-request-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-standardized-mol-search-request-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-standardized-duplicate-filter-request-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-structure-with-similarity-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-structure-id-pair-schema.json

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OpenAPI Specification

chemaxon-standardized-molecule-search-api-openapi.yml Raw ↑ 
openapi: 3.2.0
info:
  title: Chemaxon Standardized molecule search API
  version: 26.1.3
  description: 'Operations tagged Standardized molecule search across 2 of this provider''s published API definitions: chemaxon-database-search-openapi.json, chemaxon-database-search-openapi.yml. Each path carries the servers of the definition it was published in.'
servers:
- url: https://jchem-microservices.chemaxon.com/jwsdb
tags:
- description: Endpoints to search for query structure in specified list of target structures while using standardization on structures
  name: Standardized molecule search
paths:
  /rest-v1/db/duplicate:
    post:
      operationId: findDuplicates
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StandardizedMolSearchRequest'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/StructureIdPair'
          description: Success.
      summary: Finds duplicates of query structure in specified list of target structures…
      tags:
      - Standardized molecule search
    servers:
    - url: https://jchem-microservices.chemaxon.com/jwsdb
  /rest-v1/db/findDuplicates:
    post:
      operationId: filterDuplicates
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StandardizedDuplicateFilterRequest'
        required: true
      responses:
        '200':
          content:
            application/json:
              example:
              - 1
          description: Success.
      summary: Find duplications in the given structure list regarding to the settings defined…
      tags:
      - Standardized molecule search
    servers:
    - url: https://jchem-microservices.chemaxon.com/jwsdb
  /rest-v1/db/similarity:
    post:
      operationId: findSimiliarities
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StatelessSimilaritySearchRequest'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/StructureWithSimilarity'
          description: Success.
      summary: Finds the similarity of the query structure and each target, while using…
      tags:
      - Standardized molecule search
    servers:
    - url: https://jchem-microservices.chemaxon.com/jwsdb
  /rest-v1/db/substructure:
    post:
      operationId: findSubstructures
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StandardizedMolSearchRequest'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/StructureIdPair'
          description: Success.
      summary: Find targets containing the query structure as substructure while using…
      tags:
      - Standardized molecule search
    servers:
    - url: https://jchem-microservices.chemaxon.com/jwsdb
components:
  schemas:
    StructureIdPair:
      description: A pair of structure and id
      properties:
        id:
          type: integer
          format: int64
          description: Id of the structure
          example: 1
        structure:
          type: string
          example: C1CCCCC1
      required:
      - structure
    StructureWithSimilarity:
      properties:
        id:
          type: integer
          format: int64
          description: Id of the structure
          example: 1
        similarity:
          type: number
          format: double
          example: 0.8
        structure:
          type: string
          example: C1CCCCC1
      required:
      - similarity
      - structure
    StandardizedMolSearchRequest:
      properties:
        inputFormat:
          type: string
          description: input format and options
          example: smiles
        moleculeType:
          type: string
          description: the molecule type that determines the search logic
          example: sample
          minLength: 1
        query:
          type: string
          description: the query structure
          example: C1CCCCC1
        targets:
          type: array
          description: the target structures and their corresponding ids
          items:
            $ref: '#/components/schemas/StructureIdPair'
      required:
      - moleculeType
      - query
      - targets
    StandardizedDuplicateFilterRequest:
      properties:
        inputFormat:
          type: string
          description: input format and options
          example: smiles
        moleculeType:
          type: string
          description: the molecule type that determines the search logic
          example: sample
          minLength: 1
        structures:
          type: array
          description: the target structures and their corresponding ids (optional)
          items:
            $ref: '#/components/schemas/StructureIdPair'
      required:
      - moleculeType
    StatelessSimilaritySearchRequest:
      properties:
        inputFormat:
          type: string
          description: the input format and options
          example: smiles
        moleculeType:
          type: string
          description: the molecule type that determines the search logic
          example: sample
        query:
          type: string
          description: the query structure
          example: C1CCCCC1
        similarityThreshold:
          type: number
          format: double
          description: similarity threshold
          example: 0.8
        targets:
          type: array
          description: the target structures and their corresponding ids
          items:
            $ref: '#/components/schemas/StructureIdPair'
      required:
      - moleculeType
      - query
      - targets
x-refined-from:
- chemaxon-database-search-openapi.json
- chemaxon-database-search-openapi.yml