swagger: '2.0'
info:
  description: 'API Documentation for ADME@NCATS Prediction Portal'
  version: 1.0.1
  title: ADME@NCATS API v1.0.1
  termsOfService: https://opendata.ncats.nih.gov/adme/data
  contact:
    name: ADME Team
    x-role: team member
    email: adme-ncats@mail.nih.gov
    x-id: https://github.com/ncats/ncats-adme
host: opendata.ncats.nih.gov
basePath: /adme/
tags:
  - name: predictions
    description: Predictions for different ADME endpoints
  - name: structure
    description: 2D molecular depiction methods based on RDKit
  - name: ketcher
    description: Molecular operations supported via Ketcher
paths:
  /api/v1/predict:
    get:
      tags:
        - predictions
      summary: returns predictions (labels and probability scores)
      produces:
        - application/json
      parameters:
        - name: smiles
          in: query
          description: query molecule provided in SMILES specification
          required: true
          type: string
        - name: model
          in: query
          description: name of the ADME model (rlm, solubility, cyp450, etc.)
          required: true
          type: array
          items:
            type: string
            enum:
              - hlm
              - rlm
              - solubility
              - pampa
              - pampa50
              - pampabbb
              - hlc
              - cyp450
            default: solubility
          collectionFormat: multi
      responses:
        '200':
          description: OK
        '500':
          description: Internal Server Error
  /api/v1/structure_image/{smiles}:
    get:
      tags:
        - structure
      summary: returns the 2D depiction of molecule as SVG text
      produces:
        - image/svg+xml
        - image/png
      parameters:
        - name: smiles
          in: path
          description: query molecule provided in SMILES specification
          required: true
          type: string
      responses:
        '200':
          description: OK
          schema:
            type: file
        '400':
          description: Bad Request
  /api/v1/structure_image_glowing:
    get:
      tags:
        - structure
      summary: returns the 2D depiction of molecule with a highlighted substructure
      produces:
        - image/svg+xml
        - image/png
      parameters:
        - name: smiles
          in: query
          description: reference molecule provided in SMILES specification
          required: true
          type: string
        - name: subs
          in: query
          description: query substructure (also SMILES) that needs to be highlighted
          required: true
          type: string
      responses:
        '200':
          description: OK
        '400':
          description: Bad Request
  /ketcher/indigo/layout:
    post:
      tags:
        - ketcher
      summary: returns a MOL block representation of molecule
      consumes:
        - application/json
      produces:
        - application/json
      parameters:
        - in: body
          name: body
          description: input molecule provided in SMILES specification
          required: true
          schema:
            $ref: '#/definitions/SMILES'
      responses:
        '200':
          description: OK
        '400':
          description: Bad Request
  /ketcher/indigo/clean:
    post:
      tags:
        - ketcher
      summary: returns a clean MOL block representation of molecule
      consumes:
        - application/json
      produces:
        - application/json
      parameters:
        - in: body
          name: body
          description: input molecule that needs to be cleaned
          required: true
          schema:
            $ref: '#/definitions/MOL'
      responses:
        '200':
          description: OK
        '400':
          description: Bad Request
  /ketcher/indigo/aromatize:
    post:
      tags:
        - ketcher
      summary: returns aromatic representation of molecule
      consumes:
        - application/json
      produces:
        - application/json
      parameters:
        - in: body
          name: body
          description: input molecule that needs to be aromatized
          required: true
          schema:
            $ref: '#/definitions/MOL'
      responses:
        '200':
          description: OK
        '400':
          description: Bad Request
  /ketcher/indigo/dearomatize:
    post:
      tags:
        - ketcher
      summary: returns kekulized representation of molecule
      consumes:
        - application/json
      produces:
        - application/json
      parameters:
        - in: body
          name: body
          description: input molecule that needs to be kekulized
          required: true
          schema:
            $ref: '#/definitions/MOL'
      responses:
        '200':
          description: OK
        '400':
          description: Bad Request
definitions:
  MOL:
    type: object
    required:
      - struct
    properties:
      struct:
        type: string
        example: |2

            Ketcher  7292215 12D 1   1.00000     0.00000     0

            7  7  0     0  0            999 V2000
             17.3000   -4.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             18.1660   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             18.1660   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             17.3000   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             16.4340   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             16.4340   -4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
             17.3000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
            1  2  1  0     0  0
            2  3  2  0     0  0
            3  4  1  0     0  0
            4  5  2  0     0  0
            5  6  1  0     0  0
            6  1  2  0     0  0
            1  7  1  0     0  0
          M  END
    xml:
      name: MOL
  SMILES:
      type: object
      required:
        - struct
      properties:
        struct:
          type: string
          example: Cc1ccccc1
      xml:
        name: SMILES