PubChem Utilities API

openapi: 3.0.3
info:
  title: PubChem PUG REST Compounds Utilities API
  description: 'PUG REST is a REST-style version of PUG (Power User Gateway), a web interface for accessing PubChem data and services. PUG REST provides access to the data in PubChem Compounds as well as specialized chemical structure search services.


    The service supports various input formats including chemical names, SMILES strings, InChI identifiers, and direct database identifiers. It can return data in multiple formats including JSON, XML, CSV, SDF, and PNG images.

    '
  version: 1.0.0
  contact:
    email: pubchem-help@ncbi.nlm.nih.gov
  license:
    name: Public Domain
    url: https://www.ncbi.nlm.nih.gov/home/about/policies/
servers:
- url: https://pubchem.ncbi.nlm.nih.gov/rest/pug
  description: PubChem PUG REST API
tags:
- name: Utilities
  description: Utility operations
paths:
  /standardize/smiles/{smiles}/{format}:
    get:
      tags:
      - Utilities
      summary: Standardize SMILES
      description: Returns the standardized form of the input SMILES string
      parameters:
      - name: smiles
        in: path
        required: true
        schema:
          type: string
        description: SMILES string to standardize
        example: CCCC
      - name: format
        in: path
        required: true
        schema:
          type: string
          enum:
          - SDF
          - XML
          - JSON
          - JSONP
          - ASNT
          - ASNB
          default: JSON
        description: Output format
      - name: include_components
        in: query
        schema:
          type: boolean
          default: true
        description: Include components and neutralized forms
      - name: callback
        in: query
        schema:
          type: string
        description: Callback function name for JSONP format
      responses:
        '200':
          description: Successful response
          content:
            chemical/x-mdl-sdfile:
              schema:
                type: string
            application/json:
              schema:
                type: object
        '400':
          $ref: '#/components/responses/BadRequest'
        '503':
          $ref: '#/components/responses/ServiceUnavailable'
components:
  responses:
    BadRequest:
      description: Request is improperly formed (syntax error in the URL, POST body, etc.)
      content:
        application/json:
          schema:
            $ref: '#/components/schemas/Fault'
        application/xml:
          schema:
            $ref: '#/components/schemas/Fault'
    ServiceUnavailable:
      description: Too many requests or server is busy, retry later
      content:
        application/json:
          schema:
            $ref: '#/components/schemas/Fault'
        application/xml:
          schema:
            $ref: '#/components/schemas/Fault'
        text/html:
          schema:
            type: string
  schemas:
    Fault:
      type: object
      description: Error response
      properties:
        Fault:
          type: object
          properties:
            Code:
              type: string
            Message:
              type: string
            Details:
              type: array
              items:
                type: string