ChemIdConvert/openapi.yaml at master · DouglasConnect/ChemIdConvert · GitHub

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openapi: 3.0.0
x-orn-@id: 'https://chemidconvert/v2'
x-orn-@type: 'x-orn:Service'
servers:
  - url: 'https://chemidconvert/v2'
info:
  title: ChemIdConvert - Chemical identifier conversion service
  description: 'This REST Api allows you to submit chemical identifiers in one format and translate it into another format (e.g. SMILES -> InChi)'
  version: 1.0.0
paths:
  /molWeight:
    x-orn-@id: "https://chemidconvert/v2/molWeight"
    x-orn-@type: "x-orn:Prediction"
    x-orn:expects:
      x-orn-@id: "x-orn:Compound"
    x-orn:returns:
      x-orn-@id: "x-orn:molecularMass"
    get:
      summary: Returns the molecular weight (calculated with rdkit)
      parameters:
        - name: smiles
          x-orn-@type: "x-orn:Smiles"
          in: query
          description: Compound structure notated using SMILES notation
          required: true
          schema:
            type: string
      responses:
        '200':
          description: The molecular weight (caluclated with rdkit)
          content:
            application/json:
              schema:
                type: object
                x-orn-@context: 'https://chemidconvert/v2/context.json'
                x-orn-@type: 'x-orn:Prediction'
                properties:
                  smiles:
                    x-orn-@type: 'x-orn:Smiles'
                    type: string
                    description: Compound structure notated using (canonical) SMILES notation
                  molWeight:
                    x-orn-@type:
                    - "x-orn:Prediction"
                    - "x-orn:molecularMass"
                    type: object
                    properties:
                      weightInMol:
                        type: float
                      weightInMg:
                        type: float
                    description: The molecular weight (caluclated with rdkit)

        default:
          description: Unexpected error
          content:
            application/json:
              schema:
                type: string
  /smiles/to/inchi:
    x-orn-@id: "https://chemidconvert/v2/smiles/to/inchi"
    x-orn-@type: "x-orn:Conversion"
    x-orn:expects:
      x-orn-@id: "x-orn:Compound"
    x-orn:returns:
      x-orn-@id: "x-orn:Compound"
    get:
      summary: Converts from a SMILES format into InChI format
      description: >
        Converts from a SMILES format into InChI format. Only a single match is
        returned if there is an ambiguity in the conversion. The conversion is
        performed in process via rdkit.
      tags:
        - 'SMILES, InChI'
      parameters:
        - name: smiles
          in: query
          description: Compound structure notated using SMILES notation
          required: true
          x-orn-@type: "x-orn:Smiles"
          schema:
            type: string
            format: smiles
      responses:
        '200':
          description: The converted InChI string
          content:
            application/json:
              schema:
                x-orn-@context: 'https://chemidconvert/v2/context.json'
                x-orn-@type: 'x-orn:Conversion'
                type: object
                properties:
                  inchi:
                    x-orn-@type: 'x-orn:Inchi'
                    type: string
                    description: Compound structure notated using InChI notation
        '400':
          description: Invalid request (typically a mandatory parameter was missing or malformed)
          content:
            application/json:
              schema:
                type: string
        default:
          description: Unexpected error
          content:
            application/json:
              schema:
                type: string