Chemaxon

Chemaxon R-group decomposition API

Use this controller to create r-group decompositions of targets for given query.

GitHub OpenAPI

Operations 1

POST /rest-v1/rgdecomp/decompose Provides r-group decompositions of given targets for query #

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-r-group-decomposition-api-openapi.yml

Schemas & Data

📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-rgroup-decomposer-request-schema.json

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OpenAPI Specification

chemaxon-r-group-decomposition-api-openapi.yml Raw ↑ 
openapi: 3.2.0
info:
  title: Chemaxon R-group decomposition API
  version: 26.1.3
  description: 'Operations tagged R-group decomposition across 2 of this provider''s published API definitions: chemaxon-structure-manipulation-openapi.json, chemaxon-structure-manipulation-openapi.yml. Each path carries the servers of the definition it was published in.'
servers:
- url: https://jchem-microservices.chemaxon.com/structure-manipulation
tags:
- description: Use this controller to create r-group decompositions of targets for given query.
  name: R-group decomposition
paths:
  /rest-v1/rgdecomp/decompose:
    post:
      operationId: getDecompositions
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/RgroupDecomposerRequest'
        required: true
      responses:
        '200':
          content:
            '*/*':
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/RgroupDecomposerResponse'
          description: R-group decompositions are returned
      summary: Provides r-group decompositions of given targets for query
      tags:
      - R-group decomposition
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
components:
  schemas:
    RgroupDecomposerResponse:
      properties:
        coloredTarget:
          type: string
        id:
          type: string
        rGroups:
          type: array
          items:
            $ref: '#/components/schemas/RGroup'
        target:
          type: string
    RgroupDecomposerParameters:
      description: Parameters to set for Rgroup decomposition
      properties:
        align:
          type: boolean
          default: false
        attachmentType:
          type: string
          default: any_atom
          enum:
          - any_atom
          - r_group
          - atom_map
          - atom_label
          - atom_label_with_r_prefix
          - none
        bridgingRAllowed:
          type: boolean
          default: false
        ignoreError:
          type: boolean
          default: false
        rLigandEqualityCheck:
          type: boolean
          default: true
        undefinedRAtom:
          type: string
          default: group_h
          enum:
          - default
          - group
          - group_h
          - group_h_empty
    RGroup:
      properties:
        discriminator:
          type: string
        groupId:
          type: integer
          format: int32
        source:
          type: string
    RgroupDecomposerRequest:
      properties:
        parameters:
          $ref: '#/components/schemas/RgroupDecomposerParameters'
        scaffold:
          type: string
          description: The query for the Rgroup decomposition
          example: Cl[#6]-1=[#6]-[#6](-[$([#1,*])])=[#6](-[$([#1,*])])-[#6](-[$([#1,*])])=[#6]-1 |$;;;;_R1;;_R2;;_R1;$,c:8,t:1,4|
        targets:
          type: array
          description: The list of targets
          example:
          - id: '1'
            structure: CCC(N)C1=CC(Cl)=CC(C(N)CC)=C1Br
          - id: '2'
            structure: ClC1=CC2=C3C(CCCC3=C1)CCC2
          - id: '3'
            structure: CC(C1=CC(=CC(Cl)=C1)C(C)C1=C(Br)C(C)=CC(Cl)=C1)C1=CC(Cl)=CC(C)=C1Br
          - id: '4'
            structure: CC(C1=CC(Cl)=CC(CN)=C1)C1=C(Br)C(C)=CC(Cl)=C1
          items:
            $ref: '#/components/schemas/RgroupDecomposerTarget'
      required:
      - scaffold
      - targets
    RgroupDecomposerTarget:
      properties:
        id:
          type: string
        structure:
          type: string
x-refined-from:
- chemaxon-structure-manipulation-openapi.json
- chemaxon-structure-manipulation-openapi.yml