Chemaxon

Chemaxon Molecule type information API

Use this service to get information about the molecule types. These types specify what to do with a structure during search. You can fine tune the search logic with different aromatization, tautomerization, standardization, fingerprint calculation settings, etc. You may define types in application.properties before starting the service.

Documentation GitHub OpenAPI

Operations 1

GET /rest-v1/moleculeType List molecule types #

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OpenAPI Specification

openapi: 3.2.0
info:
  title: Chemaxon Molecule type information API
  version: 26.1.3
  description: 'Operations tagged Molecule type information across 2 of this provider''s published API definitions: chemaxon-database-search-openapi.json, chemaxon-database-search-openapi.yml. Each path carries the servers of the definition it was published in.'
servers:
- url: https://jchem-microservices.chemaxon.com/jwsdb
tags:
- description: Use this service to get information about the molecule types. These types specify what to do with a structure during search. You can fine tune the search logic with different aromatization, tautomerization, standardization, fingerprint calculation settings, etc. You may define types in application.properties before starting the service.
  name: Molecule type information
paths:
  /rest-v1/moleculeType:
    get:
      description: Gets the molecule types
      operationId: getUserTypes
      responses:
        '200':
          content:
            application/json:
              schema:
                type: array
                items:
                  $ref: '#/components/schemas/MoleculeTypeResponse'
          description: Success.
      summary: List molecule types
      tags:
      - Molecule type information
    servers:
    - url: https://jchem-microservices.chemaxon.com/jwsdb
components:
  schemas:
    MoleculeTypeResponse:
      description: Simple molecule type descriptor. FpPageSize has been removed as it is meaningless now.
      properties:
        canonicalTautomerHeavyAtomLimit:
          type: integer
          format: int32
          description: Canonical tautomer heavy atom limit
          example: 100
        fpEdges:
          type: integer
          format: int32
          description: maximum length of fingerprint paths
          example: 7
        fpLengthInBits:
          type: integer
          format: int32
          description: length of fingerprint
          example: 512
        fpOnes:
          type: integer
          format: int32
          description: number of stored bits per fingerprint path
          example: 2
        name:
          type: string
          description: the name of the type that you can use on table creation
          example: sample
        querySegmentStored:
          type: boolean
          description: Fingerprint stored for superstructure search. This property cannot be modified, it is always false.
          example: false
        standardizerConfig:
          type: string
          description: standardizer configuration string
          example: aromatize
        stereoAssumption:
          type: string
          description: the stereo assumption of structures without enhanced stereo labels
          enum:
          - ABSOLUTE
          - RELATIVE
          example: ABSOLUTE
        targetSegmentStored:
          type: boolean
          description: Fingerprint stored for substructure and similarity search. This property cannot be modified, it is always true.
          example: true
        tautomerHandlingMode:
          type: string
          description: the mode of handling tautomers
          enum:
          - 'OFF'
          - GENERIC
          - NORMAL_CANONICAL_GENERIC_HYBRID
          - NORMAL_CANONICAL_NORMAL_GENERIC_HYBRID
          example: 'OFF'
        typeId:
          type: integer
          format: int64
          description: the unique id of the type descriptor
          example: 1
x-refined-from:
- chemaxon-database-search-openapi.json
- chemaxon-database-search-openapi.yml