Chemaxon

Chemaxon Fragmenter API

These endpoints can cut molecules into fragments

GitHub OpenAPI

Operations 5

POST /rest-v1/fragments/autodetect Cuts any molecules into components #
POST /rest-v1/fragments/markush Cuts markush molecules into scaffold and rgroups #
POST /rest-v1/fragments/markushReaction Cuts markush-reaction molecules into components #
POST /rest-v1/fragments/molecule Cuts simple molecules into fragments #
POST /rest-v1/fragments/reaction Cuts reaction molecules into components #

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-fragmenter-api-openapi.yml

Schemas & Data

📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-reaction-fragmentation-response-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-markush-reaction-fragmentation-response-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-markush-fragmentation-response-schema.json

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OpenAPI Specification

chemaxon-fragmenter-api-openapi.yml Raw ↑ 
openapi: 3.2.0
info:
  title: Chemaxon Fragmenter API
  version: 26.1.3
  description: 'Operations tagged Fragmenter 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: These endpoints can cut molecules into fragments
  name: Fragmenter
paths:
  /rest-v1/fragments/autodetect:
    post:
      operationId: fragmentAnyMolecule
      parameters:
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      - description: the output format and options
        in: query
        name: exportAs
        required: false
        schema:
          type: string
          default: mrv
      requestBody:
        content:
          text/plain:
            schema:
              type: string
              description: 'The plain text molecule source of any kind, like: c1cccc1.C1=CC=NC=C1'
              example: c1cccc1.C1=CC=NC=C1
        required: true
      responses:
        '200':
          content:
            application/json:
              example:
              - string
          description: OK
      summary: Cuts any molecules into components
      tags:
      - Fragmenter
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/fragments/markush:
    post:
      operationId: fragmentMarkushMolecule
      parameters:
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      - description: the output format and options
        in: query
        name: exportAs
        required: false
        schema:
          type: string
          default: mrv
      requestBody:
        content:
          text/plain:
            schema:
              type: string
              description: 'The plain text markush molecule source, like: [\*]C1=C([\*])C=CC=C1 |$_R1;;;_R2;;;;$,c:1,4,6,RG:_R1={O* |$;_AP1$|},{Cl* |$;_AP1$|},_R2={N* |$;_AP1$|}|'
              example: '[*]C1=C([*])C=CC=C1 |$_R1;;;_R2;;;;$,c:1,4,6,RG:_R1={O* |$;_AP1$|},{Cl* |$;_AP1$|},_R2={N* |$;_AP1$|}|'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/MarkushFragmentationResponse'
          description: OK
      summary: Cuts markush molecules into scaffold and rgroups
      tags:
      - Fragmenter
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/fragments/markushReaction:
    post:
      operationId: fragmentRxnMarkushMolecule
      parameters:
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      - description: the output format and options
        in: query
        name: exportAs
        required: false
        schema:
          type: string
          default: mrv
      requestBody:
        content:
          text/plain:
            schema:
              type: string
              description: 'The plain text markush-reaction molecule source, like: [OH:2][CH2:1][*].[OH:4][CH2:3][*]>[H+]>[*][CH2:1][O:2][CH2:3][*].[OH2:4] |$;;_R1;;;_R2;;_R1;;;;_R2;$,RG:_R1={*[H] |$_AP1;$|},{C* |$;_AP1$|},_R2={C* |$;_AP1$|},{ClC* |$;;_AP1$|}|'
              example: '[OH:2][CH2:1][*].[OH:4][CH2:3][*]>[H+]>[*][CH2:1][O:2][CH2:3][*].[OH2:4] |$;;_R1;;;_R2;;_R1;;;;_R2;$,RG:_R1={*[H] |$_AP1;$|},{C* |$;_AP1$|},_R2={C* |$;_AP1$|},{ClC* |$;;_AP1$|}|'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/MarkushReactionFragmentationResponse'
          description: OK
      summary: Cuts markush-reaction molecules into components
      tags:
      - Fragmenter
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/fragments/molecule:
    post:
      operationId: fragmentMolecule
      parameters:
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      - description: the output format and options
        in: query
        name: exportAs
        required: false
        schema:
          type: string
          default: mrv
      requestBody:
        content:
          text/plain:
            schema:
              type: string
              description: 'The plain text molecule source, like: C1=CC=CC=C1.CO'
              example: C1=CC=CC=C1.CO
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                type: array
                items:
                  type: string
          description: OK
      summary: Cuts simple molecules into fragments
      tags:
      - Fragmenter
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/fragments/reaction:
    post:
      operationId: fragmentRxnMolecule
      parameters:
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      - description: the output format and options
        in: query
        name: exportAs
        required: false
        schema:
          type: string
          default: mrv
      requestBody:
        content:
          text/plain:
            schema:
              type: string
              description: 'The plain text reaction molecule source, like: [CH3:1][OH:2].[CH3:3][OH:4]>[H+]>[CH3:1][O:2][CH3:3].[OH2:4]'
              example: '[CH3:1][OH:2].[CH3:3][OH:4]>[H+]>[CH3:1][O:2][CH3:3].[OH2:4]'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/ReactionFragmentationResponse'
          description: OK
      summary: Cuts reaction molecules into components
      tags:
      - Fragmenter
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
components:
  schemas:
    MarkushFragmentationResponse:
      properties:
        rgroups:
          type: object
          additionalProperties:
            type: array
            items:
              type: string
        scaffold:
          type: string
    MarkushReactionFragmentationResponse:
      properties:
        markusFragments:
          $ref: '#/components/schemas/MarkushFragmentationResponse'
        reactionFragments:
          $ref: '#/components/schemas/ReactionFragmentationResponse'
    ReactionFragmentationResponse:
      properties:
        agents:
          type: array
          items:
            type: string
        products:
          type: array
          items:
            type: string
        reactants:
          type: array
          items:
            type: string
x-refined-from:
- chemaxon-structure-manipulation-openapi.json
- chemaxon-structure-manipulation-openapi.yml