Chemaxon

Chemaxon Multistep reaction controller API

The Multistep reaction controller API from Chemaxon — 2 operation(s) for multistep reaction controller.

Documentation GitHub OpenAPI

Operations 2

POST /rest-v1/reaction/create-multistep Creates a multistep reaction from elementary reactions #

POST /rest-v1/reaction/decompose-multistep Decompose a multistep reaction to elementary reactions #

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OpenAPI Specification

openapi: 3.2.0
info:
  title: Chemaxon Multistep reaction controller API
  version: 26.1.3
  description: 'Operations tagged Multistep reaction controller 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:
- name: Multistep reaction controller
paths:
  /rest-v1/reaction/create-multistep:
    post:
      operationId: multistep
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/MultistepReactionRequest'
        required: true
      responses:
        '201':
          content:
            '*/*':
              schema:
                type: string
          description: Multistep reaction is created
      summary: Creates a multistep reaction from elementary reactions
      tags:
      - Multistep reaction controller
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/reaction/decompose-multistep:
    post:
      operationId: decompose
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/MultistepReactionDecomposerRequest'
        required: true
      responses:
        '201':
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/MultistepReactionDecomposerResponse'
          description: Reaction list is created
      summary: Decompose a multistep reaction to elementary reactions
      tags:
      - Multistep reaction controller
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
components:
  schemas:
    MultistepReactionDecomposerResponse:
      properties:
        reactions:
          type: array
          items:
            type: string
    MultistepReactionRequest:
      properties:
        format:
          type: string
          description: optionally can be set to tell the format of the input molecule
          example: smiles
        lineLength:
          type: integer
          format: int32
          description: Line length. The value is multiplied by the default bond length. Line break after the next reaction arrow.
          example: 40
        lineSpace:
          type: integer
          format: int32
          description: Line spacing. The value is multiplied by the default bond length.
          example: 3
        reactions:
          type: array
          description: The list of reaction molecule strings.
          example:
          - C>>C
          - CC>>CC
          - CCC>>CCC
          items:
            type: string
      required:
      - lineLength
      - lineSpace
      - reactions
    MultistepReactionDecomposerRequest:
      properties:
        inputParams:
          type: string
          description: the input format and options
          example: mrv
        multistepReaction:
          type: string
          description: The multistep reaction
          example: <?xml version="1.0" encoding="UTF-8"?><cml xmlns="http://www.chemaxon.com" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.chemaxon.com/marvin/schema/mrvSchema_18_11_0.xsd" version="ChemAxon file format v18.11.0, generated by v19.25.0"><MDocument><MChemicalStruct><molecule molID="m1"><atomArray atomID="a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20 a21 a22 a23" elementType="C C C C C C C C C C C C C C C C C C C C C C C" x2="0.0000 1.3337 2.6674 7.8874 6.3474 15.2961 16.5420 16.0661 14.5261 14.0502 20.2220 27.7100 29.0437 29.0437 27.7100 26.3763 26.3763 36.5300 37.8637 37.8637 36.5300 35.1963 35.1963" y2="0.2563 -0.5137 0.2563 0.0000 0.0000 1.3100 0.4048 -1.0598 -1.0598 0.4048 0.0000 1.5400 0.7700 -0.7700 -1.5400 -0.7700 0.7700 1.5400 0.7700 -0.7700 -1.5400 -0.7700 0.7700"></atomArray><bondArray><bond id="b1" atomRefs2="a1 a2" order="1"></bond><bond id="b2" atomRefs2="a2 a3" order="1"></bond><bond id="b3" atomRefs2="a4 a5" order="1"></bond><bond id="b4" atomRefs2="a6 a7" order="1"></bond><bond id="b5" atomRefs2="a7 a8" order="1"></bond><bond id="b6" atomRefs2="a8 a9" order="1"></bond><bond id="b7" atomRefs2="a9 a10" order="1"></bond><bond id="b8" atomRefs2="a6 a10" order="1"></bond><bond id="b9" atomRefs2="a12 a13" order="1"></bond><bond id="b10" atomRefs2="a13 a14" order="1"></bond><bond id="b11" atomRefs2="a14 a15" order="1"></bond><bond id="b12" atomRefs2="a15 a16" order="1"></bond><bond id="b13" atomRefs2="a16 a17" order="1"></bond><bond id="b14" atomRefs2="a12 a17" order="1"></bond><bond id="b15" atomRefs2="a18 a19" order="1"></bond><bond id="b16" atomRefs2="a19 a20" order="1"></bond><bond id="b17" atomRefs2="a20 a21" order="1"></bond><bond id="b18" atomRefs2="a21 a22" order="1"></bond><bond id="b19" atomRefs2="a22 a23" order="1"></bond><bond id="b20" atomRefs2="a18 a23" order="1"></bond></bondArray></molecule></MChemicalStruct><MTextBox id="o2" toption="NOROT" fontScale="10.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text"><![CDATA[{D font=SansSerif,size=18,bold}+]]></Field><MPoint x="4.2100" y="0.7000"></MPoint><MPoint x="4.2944" y="0.7000"></MPoint><MPoint x="4.2944" y="0.7990"></MPoint><MPoint x="4.2100" y="0.7990"></MPoint></MTextBox><MPolyline id="o3" headLength="0.5" headWidth="0.3"><MPoint x="9.4300" y="0.0000"></MPoint><MPoint x="12.5100" y="0.0000"></MPoint></MPolyline><MTextBox id="o4" toption="NOROT" fontScale="10.0" halign="CENTER" valign="CENTER" autoSize="true"><Field name="text"><![CDATA[{D font=SansSerif,size=18,bold}+]]></Field><MPoint x="18.0800" y="0.7000"></MPoint><MPoint x="18.1644" y="0.7000"></MPoint><MPoint x="18.1644" y="0.7990"></MPoint><MPoint x="18.0800" y="0.7990"></MPoint></MTextBox><MPolyline id="o5" headLength="0.5" headWidth="0.3"><MPoint x="21.7600" y="0.0000"></MPoint><MPoint x="24.8400" y="0.0000"></MPoint></MPolyline><MPolyline id="o6" headLength="0.5" headWidth="0.3"><MPoint x="30.5800" y="0.0000"></MPoint><MPoint x="33.6600" y="0.0000"></MPoint></MPolyline></MDocument></cml>
        outputParams:
          type: string
          description: the output format and options
          example: mrv
      required:
      - multistepReaction
x-refined-from:
- chemaxon-structure-manipulation-openapi.json
- chemaxon-structure-manipulation-openapi.yml