Chemaxon

Chemaxon Structure details API

Structure details and matching related operations.

GitHub OpenAPI

Operations 5

POST /structureService/suggest Applies provided switchers and creates suggestions based on the result structure #
POST /structureService/fusedStructure Creates a standard representation (SDF, image, etc.) of the provided structure… #
GET /structureService/structureDescription Collects details of a registered structure based on an identifier, including… #
GET /structureService/registryStructure Collects details of a registered structure based on an identifier #
GET /structureService/molfile Collects molecule file representation of a registered structure based on an… #

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-structure-details-api-openapi.yml

Schemas & Data

📊
JSONSchema
https://artifacts.apis.io/chemaxon/json-schema/chemaxon-registry-structure-schema.json

Work with this as data

Every API here is available over the APIs.io API and to AI agents over MCP.

MCP server

One button, every client — Claude, Cursor, VS Code and the rest.

https://apis.io/mcp

Tools for apis

7 MCP tools reach this
  • find_apisBrowse and filter every API in the catalog.
  • get_api_artifactsOne API's artifacts, grouped by type.
  • get_openapiThe primary OpenAPI for this API.
  • find_similar_apisAPIs that look like this one.
  • apis_io_searchSTART HERE — APIs, providers and tags for one query, each with its total.
  • resolveTurn a domain, URL or GitHub org into the provider it belongs to.
  • find_cohortsEvery scored population of providers in the catalog.
All 92 tools →

Call it yourself

curl for this page
This API 
curl "https://apis.io/api/v1/apis/chemaxon:chemaxon-structure-details-api"
All apis 
curl "https://apis.io/api/v1/apis?limit=25"

Calls without X-API-Key need no key. Calls with it need a paid plan — get a key.

Get an API key

Free tier, no form to fill in. Signing in shares your email address with us — we store it to create your key and to recognise you if you sign in with another provider. See our Privacy Policy and Terms.

GitHub Google LinkedIn

A second provider on the same verified email joins the account you already have.

OpenAPI Specification

chemaxon-structure-details-api-openapi.yml Raw ↑ 
openapi: 3.2.0
info:
  title: Chemaxon Structure details API
  version: 26.1.5-2610221056
  description: 'Operations tagged Structure details across 2 of this provider''s published API definitions: chemaxon-compound-registration-openapi.json, chemaxon-compound-registration-openapi.yml. Each path carries the servers of the definition it was published in.'
servers:
- url: /RegistryCxn/rest
tags:
- name: Structure details
  description: Structure details and matching related operations.
paths:
  /structureService/suggest:
    post:
      tags:
      - Structure details
      summary: Applies provided switchers and creates suggestions based on the result structure
      operationId: suggest
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/ApplySwitchersRequest'
        required: true
      responses:
        '400':
          description: Bad Request
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/ErrorMessage'
        '200':
          description: OK
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/SuggestionResponse'
        '201':
          description: Created
        '401':
          description: Unauthorized
        '403':
          description: Forbidden
        '404':
          description: Not Found
    servers:
    - url: /RegistryCxn/rest
  /structureService/fusedStructure:
    post:
      tags:
      - Structure details
      summary: Creates a standard representation (SDF, image, etc.) of the provided structure…
      operationId: getFusedStructure
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/FusedStructureRequest'
        required: true
      responses:
        '400':
          description: Bad Request
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/ErrorMessage'
        '200':
          description: OK
          content:
            '*/*':
              schema:
                type: string
        '201':
          description: Created
        '401':
          description: Unauthorized
        '403':
          description: Forbidden
        '404':
          description: Not Found
    servers:
    - url: /RegistryCxn/rest
  /structureService/structureDescription:
    get:
      tags:
      - Structure details
      summary: Collects details of a registered structure based on an identifier, including…
      operationId: getStructureDescription
      parameters:
      - name: id
        in: query
        required: true
        schema:
          type: string
      - name: idType
        in: query
        required: false
        schema:
          type: string
      - name: format
        in: query
        required: false
        schema:
          type: string
          default: mol:V3
      responses:
        '400':
          description: Bad Request
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/ErrorMessage'
        '200':
          description: OK
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/StructureDescription'
        '401':
          description: Unauthorized
        '403':
          description: Forbidden
        '404':
          description: Not Found
    servers:
    - url: /RegistryCxn/rest
  /structureService/registryStructure:
    get:
      tags:
      - Structure details
      summary: Collects details of a registered structure based on an identifier
      operationId: getRegistryStructure
      parameters:
      - name: id
        in: query
        required: true
        schema:
          type: string
      - name: idType
        in: query
        required: true
        schema:
          type: string
          enum:
          - Lnb
          - LN
          - CN
          - PCN
          - LotId
          - StructId
          - Monomer
      - name: format
        in: query
        required: false
        schema:
          type: string
          default: mol:V3
      responses:
        '400':
          description: Bad Request
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/ErrorMessage'
        '200':
          description: OK
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/RegistryStructure'
        '401':
          description: Unauthorized
        '403':
          description: Forbidden
        '404':
          description: Not Found
    servers:
    - url: /RegistryCxn/rest
  /structureService/molfile:
    get:
      tags:
      - Structure details
      summary: Collects molecule file representation of a registered structure based on an…
      description: default format is V3000 mol file
      operationId: getMolfile
      parameters:
      - name: id
        in: query
        required: true
        schema:
          type: string
      - name: idType
        in: query
        required: true
        schema:
          type: string
          enum:
          - Lnb
          - LN
          - CN
          - PCN
          - LotId
          - StructId
          - Monomer
      - name: format
        in: query
        required: false
        schema:
          type: string
          default: mol:V3
      responses:
        '400':
          description: Bad Request
          content:
            '*/*':
              schema:
                $ref: '#/components/schemas/ErrorMessage'
        '200':
          description: OK
          content:
            '*/*':
              schema:
                type: string
        '401':
          description: Unauthorized
        '403':
          description: Forbidden
        '404':
          description: Not Found
    servers:
    - url: /RegistryCxn/rest
components:
  schemas:
    RegistryStructure:
      type: object
      properties:
        structureMolfile:
          type: string
          description: In the response object it contains the structure to be displayed
          xml:
            name: StructureMolfile
        source:
          type: string
          description: Source
          example: REGISTRAR
        multiplicity:
          type: integer
          format: int32
          description: Parent multiplicity when a salt or solvate is added
          example: 1
          xml:
            name: Multiplicity
        unknownId:
          type: integer
          format: int32
          description: Unknown ID
          example: 1
          xml:
            name: UnknownId
        restricted:
          type: integer
          format: int32
          description: Restriction Level
          xml:
            name: Restricted
        cst:
          type: string
          description: Chemically Significant Text (CST)
          example: CST
          xml:
            name: CST
        components:
          type: array
          description: In case of a Multi-Component Compound it contains the list of components, otherwise it contains only the single structure
          items:
            $ref: '#/components/schemas/RegistryComponent'
          xml:
            name: Components
        saltsAndSolvates:
          type: array
          description: Salts and Solvates
          items:
            $ref: '#/components/schemas/SaltSolvate'
          xml:
            name: SaltsAndSolvates
        mwt:
          type: number
          description: Molecular Weight (used only in response)
          example: 16.043
          xml:
            name: Mwt
        overridedMwt:
          type: number
          description: Specified Molecular Weight
          xml:
            name: OverridedMwt
        mf:
          type: string
          description: Molecular Formula (used only in response)
          example: CH4
          xml:
            name: Mf
        structureType:
          type: string
          description: Structure Type
          enum:
          - SINGLE
          - MIXTURE
          - FORMULATION
          - ISOMER
          - MARKUSH
          - ALTERNATE
          - POLYMER
          - NO_STRUCTURE
          - PEPTIDE
          xml:
            name: StructureType
        uniqueStructureId:
          type: string
          description: A unique identifier of the structure comprised of the structure's internal ID and the Version Fingerprint (used only in response)
          example: '5000:1'
          xml:
            name: UniqueStructureId
        additionalData:
          type: array
          description: Additional Data
          items:
            $ref: '#/components/schemas/AdditionalData'
          xml:
            name: AdditionalDataMap
        creatorId:
          type: string
          deprecated: true
          description: The user who started the registration procedure.
          example: admin
          xml:
            name: CreatorId
        errorStructure:
          type: string
        helm:
          type: string
          description: Representation of the macromolecule compound in HELM format
          example: PEPTIDE1{Y.G.G.F.L.[am]}$$$$
          readOnly: true
      required:
      - components
      - multiplicity
      - source
      - structureType
    StructureCheckerSwitcher:
      type: object
      properties:
        structureChecker:
          $ref: '#/components/schemas/StructureCheckerItem'
          xml:
            name: StructureChecker
        fixMode:
          type: string
          enum:
          - ASK
          - FIX
          - DO_NOT_FIX
          xml:
            name: FixMode
        fixer:
          $ref: '#/components/schemas/FixerItem'
          xml:
            name: SelectedFixer
        fixerOptions:
          type: array
          items:
            $ref: '#/components/schemas/FixerItem'
          xml:
            name: FixerOptions
    StructureCheckerItem:
      type: object
      properties:
        structureCheckerId:
          type: string
          xml:
            name: StructureCheckerId
        structureCheckerName:
          type: string
          xml:
            name: StructureCheckerName
    ErrorMessage:
      type: object
      properties:
        errorCode:
          type: string
          enum:
          - UNKNOWN
          - UNAUTHORIZED
          - APPLICATION_ERROR
          - BAD_REQUEST
          - NOT_FOUND
        message:
          type: string
        detail:
          type: string
    RegistryComponent:
      type: object
      properties:
        compId:
          type: string
          description: ID of the component structure if it already exists
          example: CXN1
          xml:
            name: CompId
        molfile:
          type: string
          description: Representation of the compound in any format supported by JChem
          example: C
          xml:
            name: Molfile
        helm:
          type: string
          description: Representation of the macromolecule compound in HELM format
          example: PEPTIDE1{Y.G.G.F.L.[am]}$$$$
          xml:
            name: Helm
        range:
          type: string
          description: Component range in case of Mixture structure type
          example: 45-55%
          xml:
            name: Range
        percentage:
          type: number
          format: float
          description: Exact component percentage in case of Formulation structure type
          example: 50
          xml:
            name: Percentage
        cst:
          type: string
          description: Chemically Significant Text (CST)
          example: CST
          xml:
            name: CST
        structureId:
          type: integer
          format: int64
          description: Structure ID
        unknownId:
          type: integer
          format: int32
          description: Unknown ID
        creatorId:
          type: string
          deprecated: true
          description: The user who started the registration procedure
          example: admin
      required:
      - compId
      - molfile
    Identifiers:
      type: object
      properties:
        structureId:
          type: integer
          format: int64
          xml:
            name: StructureId
        pcn:
          type: string
          xml:
            name: PCN
        cn:
          type: string
          xml:
            name: CN
        lnbRef:
          type: string
          xml:
            name: LnbRef
        lotId:
          type: integer
          format: int64
          xml:
            name: LotId
        ln:
          type: string
          xml:
            name: LN
    SuggestionDetails:
      type: object
      properties:
        molecule:
          $ref: '#/components/schemas/EntityDetails'
        matchedStructureType:
          type: string
          enum:
          - SINGLE
          - MIXTURE
          - FORMULATION
          - ISOMER
          - MARKUSH
          - ALTERNATE
          - POLYMER
          - NO_STRUCTURE
          - PEPTIDE
        matchRelations:
          type: array
          items:
            $ref: '#/components/schemas/RelationPairStringString'
        queryRelations:
          type: array
          items:
            $ref: '#/components/schemas/RelationPairStringString'
    ApplySwitchersRequest:
      type: object
      properties:
        structure:
          $ref: '#/components/schemas/RegistryStructure'
        checkers:
          type: array
          items:
            $ref: '#/components/schemas/StructureCheckerSwitcher'
        switchers:
          type: object
          additionalProperties:
            type: boolean
        format:
          type: string
    SaltSolvate:
      type: object
      properties:
        id:
          type: integer
          format: int64
          description: Salt ID
          example: 1
          xml:
            name: Id
        multiplicity:
          type: number
          format: double
          description: Salt multiplicity
          example: 1
          xml:
            name: Multiplicity
        isSalt:
          type: boolean
          description: True in case of salt, false in case of solvate
        name:
          type: string
          description: Salts and Solvates
          example: HCl
      required:
      - id
      - isSalt
      - multiplicity
      - name
    AdditionalData:
      type: object
      properties:
        name:
          type: string
          example: Project
          xml:
            name: Name
        value:
          type: string
          example: Project A
          xml:
            name: Value
      required:
      - name
      - value
    EntityDetails: {}
    SuggestionResponse:
      type: object
      properties:
        original:
          $ref: '#/components/schemas/SuggestionDetails'
        suggestions:
          type: array
          items:
            $ref: '#/components/schemas/SuggestionDetails'
    StructureDescription:
      type: object
      properties:
        structure:
          $ref: '#/components/schemas/RegistryStructure'
        ids:
          $ref: '#/components/schemas/Identifiers'
          description: Collection of IDs related to the requested ID
        synonyms:
          type: array
          description: Synonym list
          items:
            type: string
        link:
          type: string
          description: Relative link to the structure
      required:
      - ids
      - link
      - structure
      - synonyms
    FixerItem:
      type: object
      properties:
        fixerClassName:
          type: string
          xml:
            name: FixerClassName
        fixerName:
          type: string
          xml:
            name: FixerName
    RelationPairStringString:
      type: object
      properties:
        type:
          type: string
        value:
          type: string
    FusedStructureRequest:
      type: object
      properties:
        structure:
          $ref: '#/components/schemas/RegistryStructure'
        format:
          type: string
x-refined-from:
- chemaxon-compound-registration-openapi.json
- chemaxon-compound-registration-openapi.yml