Integration API

To check molecules listed in a file against regulations, the Compliance Checker API was developed with three endpoints:

1. <host>/cc-bigdata/filecheck/upload

This is a POST method. It uploads a file containing molecules and creates a job which executes the checks for each structure.
It has four parameters:

- file (mandatory): The file that contains the molecules to be checked.
- categories: Array of category ids which defines the regulations. Leaving it empty results in checking against all regulations.
- date: Should be set in case molecules need to be checked against past regulations. Expected date format is 'yyyyMMdd'. Leaving it empty is the same as setting today's date.
- description (optional): Short description can be provided for the input.

The output elements of the response:

- jobId: The identifier of the job created to process the input file.
- url: The url where the information of the generated job can be requested from.
- description: Constant description message 'Use this ID or the URL to access your job status and information'.

2. - <host>/cc-bigdata/filecheck/job/{id}

This is a POST method. It submits a report generation request for a given job.
It has five parameters:

- id: The id of the job to generate the report for.
- containsErrors: Defines whether the report should contain unsuccessful checks (true/false).
- containsHits: Defines whether the report should contain regulated molecules (true/false).
- containsPasses: Defines whether the report should contain not regulated molecules (true/false).
- formats: Array of requested report formats. Accepted values: PDF, HTML, SDF, MRV, XLSX, JSON.

3. <host>/cc-bigdata/filecheck/job/{id}

This is a GET method. Returns status information about the given job.
It has one parameter:

- id: The id of the job which we would like to get the status information of.

The output elements of the response:

- status: Status of the job. Possible values: FINISHED, PENDING, FAILED, IN_PROGRESS.
- percentage: Percentage of checked molecules.
- inputSize: Number of all molecules.
- hitCount: Number of regulated molecules.
- errorCount: Number of unsuccessful checks.
- passedCount: Number of not regulated molecules.
- reports: An array of reports generated for the given job.

reports has five fields:

- format: Format of the report. Possible values: PDF, HTML, SDF, MRV, XLSX, JSON.
- reportContent: The content of the report that has been selected before generation.
Possible values: 'full', 'hit only', 'certificate only', 'error only', 'result only', 'error and hit', 'error and passed', 'summary only'
- generated: Timestamp of the report generation.
- state: Status of the report. Possible values: FINISHED, PENDING, FAILED, IN_PROGRESS.
- url: Url of the report where it can be downloaded from.

To invoke these endpoints admin privileges are needed.

• A Swagger UI for these endpoints is also available at <host>/cc-bigdata/file-api.

KNIME Node

This node checks all chemical structures provided in a given column of the input DataTable against ComplianceChecker's rule set.

It can be downloaded from Infocom (ChemAxon's partner in Japan) : ChemAxon Node for KNIME JChem Extension_update_en in their 'Chem & Bio Informatics' section.

Pipeline Pilot Component

Chemaxon's Pipeline Pilot Component Collection

• • Provides access to ChemAxon tools from Pipeline Pilot

  • Developed and directly supported by ChemAxon

  • The component collection itself is free of charge

  • The corresponding ChemAxon licenses are needed for the tools accessed via the components

• • Compatible with the exact same JChem version (weekly release)

  • Pipeline Pilot 9.2 or newer required

  • JChem Oracle Cartridge 6.1 or later is supported

Compliance Checker functionality is available. (Documentation)

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