Chemaxon

Chemaxon Molecule Standardizer API

The Molecule Standardizer API from Chemaxon — 4 operation(s) for molecule standardizer.

GitHub OpenAPI

Operations 4

POST /rest-v1/structure/aromatize Aromatizes/Dearomatizes the list of structures with the specified settings #
POST /rest-v1/structure/hydrogenize Hydrogenize/Dehydrogenize the list of structures with the specified settings #
POST /rest-v1/structure/standardize Standardizes the list of structures with the specified configuration #
POST /rest-v1/structure/standardize/changes Standardizes the list of structures with the specified configuration and return… #

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-molecule-standardizer-api-openapi.yml

Schemas & Data

📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-hydrogenizer-request-schema.json
📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-aromatizer-request-schema.json

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OpenAPI Specification

chemaxon-molecule-standardizer-api-openapi.yml Raw ↑ 
openapi: 3.2.0
info:
  title: Chemaxon Molecule Standardizer API
  version: 26.1.3
  description: 'Operations tagged Molecule Standardizer 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: Molecule Standardizer
paths:
  /rest-v1/structure/aromatize:
    post:
      operationId: aromatize
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/AromatizerRequest'
        required: true
      responses:
        '200':
          content:
            '*/*':
              schema:
                type: array
                items:
                  type: string
          description: Structures have gotten aromatized/dearomatized
      summary: Aromatizes/Dearomatizes the list of structures with the specified settings
      tags:
      - Molecule Standardizer
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/structure/hydrogenize:
    post:
      operationId: hydrogenize
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/HydrogenizerRequest'
        required: true
      responses:
        '200':
          content:
            '*/*':
              schema:
                type: array
                items:
                  type: string
          description: Structures have gotten hydrogenized/dehydrogenized
      summary: Hydrogenize/Dehydrogenize the list of structures with the specified settings
      tags:
      - Molecule Standardizer
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/structure/standardize:
    post:
      operationId: standardize
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StandardizerRequest'
        required: true
      responses:
        '200':
          content:
            '*/*':
              schema:
                type: array
                items:
                  type: string
          description: Structures have gotten standardized
      summary: Standardizes the list of structures with the specified configuration
      tags:
      - Molecule Standardizer
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
  /rest-v1/structure/standardize/changes:
    post:
      operationId: standardizeWithChanges
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/StandardizerRequest'
        required: true
      responses:
        '200':
          content:
            '*/*':
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/StandardizerWithChangesResponseElement'
          description: Structures have gotten standardized with applied changes
      summary: Standardizes the list of structures with the specified configuration and return…
      tags:
      - Molecule Standardizer
    servers:
    - url: https://jchem-microservices.chemaxon.com/structure-manipulation
components:
  schemas:
    StandardizerWithChangesResponseElement:
      properties:
        changes:
          type: array
          description: List of applied changes
          example:
          - Add Explicit Hydrogens
          - Aromatize
          - Clear Isotopes
          items:
            type: string
        structure:
          type: string
          description: Standardized molecule in output format.
          example: C1CCCCC1
    StandardizerRequest:
      properties:
        config:
          type: string
          description: Standardizer configuration can be specified.
          example: addexplicith
        inputFormat:
          type: string
          description: the input format and options
          example: smiles
        outputFormat:
          type: string
          default: mrv
          description: the output format and options
        structures:
          type: array
          description: The list of molecule strings.
          example:
          - C1CCCCC1
          - COC
          items:
            type: string
      required:
      - config
      - structures
    AromatizerRequest:
      properties:
        aromaticityType:
          type: string
          default: general
          description: Aromaticity type to use for aromatization.
          enum:
          - basic
          - general
          - loose
        inputFormat:
          type: string
          description: the input format and options
          example: smiles
        method:
          type: string
          default: aromatize
          description: Specifies if aromatization or dearomatization is required.
          enum:
          - aromatize
          - dearomatize
        outputFormat:
          type: string
          default: mrv
          description: the output format and options
        structures:
          type: array
          description: The list of molecule strings.
          example:
          - C1CCCCC1
          - COC
          items:
            type: string
      required:
      - structures
    HydrogenizerRequest:
      properties:
        atoms:
          type: array
          description: In case of hydrogenization, these should be the indices of the heavy atoms so only their hydrogen atoms will be converted to explicit hydrogen atoms; in case of dehydrogenization, these are the indices of the hydrogen atoms that should be converted to implicit hydrogen atoms - in both cases, empty means all
          example:
          - 0
          - 1
          items:
            type: integer
            format: int32
        inputFormat:
          type: string
          description: the input format and options
          example: smiles
        method:
          type: string
          default: dehydrogenize
          description: specifies if hydrogenation or dehydrogenation is required
          enum:
          - hydrogenize
          - dehydrogenize
        outputFormat:
          type: string
          default: mrv
          description: the output format and options
        structures:
          type: array
          description: The list of molecule strings.
          example:
          - C1CCCCC1
          - COC
          items:
            type: string
      required:
      - structures
x-refined-from:
- chemaxon-structure-manipulation-openapi.json
- chemaxon-structure-manipulation-openapi.yml