Chemaxon

Chemaxon CIP Stereo Calculator API

The CIP Stereo Calculator API from Chemaxon — 1 operation(s) for cip stereo calculator.

Documentation GitHub OpenAPI

Operations 1

POST /rest-v1/stereo/cip Calculates CIP stereo value for molecules #

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OpenAPI Specification

openapi: 3.2.0
info:
  title: Chemaxon CIP Stereo Calculator API
  version: 26.1.3
  description: 'Operations tagged CIP Stereo Calculator 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: CIP Stereo Calculator
paths:
  /rest-v1/stereo/cip:
    post:
      operationId: getCipStereoInfo
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/CipStereoCalculatorRequest'
        required: true
      responses:
        '200':
          content:
            application/json:
              schema:
                $ref: '#/components/schemas/CipStereoCalculatorResponse'
          description: OK
      summary: Calculates CIP stereo value for molecules
      tags:
      - CIP Stereo Calculator
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
components:
  schemas:
    AtomStereoInfo:
      properties:
        atomIndex:
          type: integer
          format: int32
        chirality:
          type: string
          enum:
          - R
          - S
          - r
          - s
          - UNKNOWN
          - WIGGLY
    DoubleBondStereoInfo:
      properties:
        atom1Index:
          type: integer
          format: int32
        atom2Index:
          type: integer
          format: int32
        bondIndex:
          type: integer
          format: int32
        cistrans:
          type: string
          enum:
          - E
          - Z
          - E/Z
          - E/?
          - ?/Z
    CipStereoCalculatorRequest:
      properties:
        inputParams:
          type: string
          description: the input format and options
          example: smiles
        structure:
          type: string
          description: the input structure
          example: C[C@H]1CC[C@@H](C)NC1
      required:
      - structure
    AtropStereoInfo:
      properties:
        atom1Index:
          type: integer
          format: int32
        atom2Index:
          type: integer
          format: int32
        atrop:
          type: string
          enum:
          - M
          - P
          - m
          - p
          - M/P
          - '?'
        bondIndex:
          type: integer
          format: int32
    CipStereoCalculatorResponse:
      properties:
        atrop:
          type: array
          items:
            $ref: '#/components/schemas/AtropStereoInfo'
        doubleBond:
          type: array
          items:
            $ref: '#/components/schemas/DoubleBondStereoInfo'
        tetraHedral:
          type: array
          items:
            $ref: '#/components/schemas/AtomStereoInfo'
x-refined-from:
- chemaxon-structure-manipulation-openapi.json
- chemaxon-structure-manipulation-openapi.yml