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OpenAPI Specification
openapi: 3.2.0
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:
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
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'
schemas:
Fault:
type: object
description: Error response
properties:
Fault:
type: object
properties:
Code:
type: string
Message:
type: string
Details:
type: array
items:
type: string