Chemaxon

Chemaxon Chemical-term evaluation API

The Chemical-term evaluation API from Chemaxon — 1 operation(s) for chemical-term evaluation.

Documentation GitHub OpenAPI

Operations 2

GET /rest-v1/chemical-term/evaluate Evaluates a chemical-term expression on a structure #

POST /rest-v1/chemical-term/evaluate Evaluates a chemical-term expression on a structure #

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OpenAPI Specification

openapi: 3.2.0
info:
  title: Chemaxon Chemical-term evaluation API
  version: 26.1.3
  description: 'Operations tagged Chemical-term evaluation across 2 of this provider''s published API definitions: chemaxon-calculations-openapi.json, chemaxon-calculations-openapi.yml. Each path carries the servers of the definition it was published in.'
servers:
- url: https://jchem-microservices.chemaxon.com/jws-calculations
tags:
- name: Chemical-term evaluation
paths:
  /rest-v1/chemical-term/evaluate:
    get:
      operationId: evaluateGet
      parameters:
      - description: 'the structure string. example: c1ccccc1CC(N)C'
        in: query
        name: structure
        required: true
        schema:
          type: string
      - description: 'the chemical-term expression. example: mass() <= 200'
        in: query
        name: expression
        required: true
        schema:
          type: string
      - description: the input format and options
        in: query
        name: inputFormat
        required: false
        schema:
          type: string
      responses:
        '400':
          content:
            application/json:
              schema:
                type: string
          description: Un-parsable structure or expression.
      summary: Evaluates a chemical-term expression on a structure
      tags:
      - Chemical-term evaluation
    post:
      operationId: evaluatePost
      requestBody:
        content:
          application/json:
            schema:
              $ref: '#/components/schemas/CalculatorsStructureRequestChemTermRequest'
        required: true
      responses:
        '400':
          content:
            application/json:
              schema:
                type: string
          description: Un-parsable structure or expression.
      summary: Evaluates a chemical-term expression on a structure
      tags:
      - Chemical-term evaluation
    servers:
    - url: https://jchem-microservices.chemaxon.com/jws-calculations
components:
  schemas:
    CalculatorsStructureRequestChemTermRequest:
      description: 'Simple structure -- Chemical Terms pair. For more information about Chemical Terms, please visit documentation: https://docs.chemaxon.com/Functions_by_Categories'
      properties:
        chemterm:
          type: string
          description: The chemical terms expression to evaluate.
          example: mass()
        inputFormat:
          type: string
          description: the input format and options
          example: smiles
        structure:
          type: string
          description: the molecule string
          example: NC(CC1=CC=CC=C1)C(O)=O
      required:
      - chemterm
      - structure
x-refined-from:
- chemaxon-calculations-openapi.json
- chemaxon-calculations-openapi.yml