Workflow

• Sources

• Registration Options

• Workflow Steps

Sources

The Sources are used for defining forms, and structure checkers and registration options.

After defining a new source, the administrator should define a registration form for the given source and a set of structure checkers and the list of registration options. In order to make the new source the default selection during single registration and bulk uploads, drag and drop it to the beginning of the list of Known sources and save your changes.

The Sources menu that contains the list of sources

{primary} The source name must be written in all capitals without spaces, for example NEWSOURCE

Registration Options

Using the Registration options (formerly system switchers) you can define actions to be used during the registration .

Registration options

1. Register new lots

   When the switcher is set to false, the r egistration of new lots under a matching version is not allowed. The submission will fall to the Staging area with "OperationNotAllowed" status message. The submission can be picked up and registered from the Staging area through the Submission page.

2. Register new versions

   When the switcher is set to false, the r egistration of new versions is not allowed. The submission will fall to the Staging area with "OperationNotAllowed" status message. The submission can be picked up and registered from the Staging area through the Submission page.

3. Register with unknown CST

   If during registration an unknown CST (Chemically Significant Text) is provided, registration will be allowed only if the switcher is set to true. Otherwise, it will fall to the Staging area. From the Staging area again the submission can be successfully registered only if the switcher is set to true.

   "UnknownCST" is considered a CST that is not present in the CST dictionary.

4. Register Restricted matches

   When the switcher is set to false, the r egistration of compounds having a positive integer other than 0 for the restriction value is not allowed.

5. Register 2D Parent Matches

   When the switcher is set to false, the registration of structures that are stereo and/or CST matches of already existing ones is not allowed. The submission will fall to the Staging area with "Parent2DMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page.

   Structure to be registered	Registered structure	Match type
   		2D (stereroisomer)
   		2D (CST different)

6. Register Tautomer Parent Matches

   When the switcher is set to false, the registration of structures that are tautomer matches of already existing ones is not allowed. The submission will fall to the Staging area with "ParentTautomerMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page if the switcher will be enabled.

   Structure to be registered	Registered structure	Match type
   		Tautomer

7. Register 2D_Tautomer Parent Matches

   When the switcher is set to false, the registration of structures that are stereo-tautomer matches of already existing ones is not allowed. The submission will fall to the Staging area with "Parent2DTautomerMatch" status message. The submission can be picked up and registered from the Staging area through the Submission page if the switcher will be enabled.

   Structure to be registered	Registered structure	Match type
   		Tautomer & 2D (Tautomer and stereo)

8. Perform Quality Checks

   Quality Checks are defined at the level of the entire registration service. This source-dependent system switcher controls whether the quality check should run or not.

9. Analyze Salt/Solvate

   Analyze Salt/Solvate is a procedure capable of automated extraction of salt/solvate fragment from a compound's chemical structure and replace them with references to the corresponding records in the salts and solvates dictionary . It can be activated or deactivated as a part of the system switchers . The switcher is on by default for some sources, and can be applied manually to the records in the Staging area .

10. Stereo Comment Check

    When the switcher is false, no stereo comment is required to be set in the corresponding Stereochemistry and Geometric isomerism fields and if values are provided those are not validated, they will be stored as provided. More info can be found here.

11. Reject Duplicate Id

    If this switcher is on, a submission that has failed because of a duplicate Id error (like LnbRefDuplicated or LotIdDuplicated), will have a "Rejected Id" for the status and will be excluded from the Staging area. Users will not be able to retrieve these submissions, unless they specifically type the submission Id in the URL, like: https://your.domain.com/RegistryCxn/client/index.html#/submission? submissionId=xxx.

    The "Reject Duplicate Id" switcher is turned off by default: in case of a duplicate Id, the submission will fall to the Staging area, where the user can correct the Id in order to register the submission.

Workflow Steps

{info} Since version 20.8.0 when you click to the Save button the workflow change is done immediately. In older versions a server restart is necessary after you save the workflow change.

Workflow steps

Since version 21.20.0 there is a new workflow step: WarningCheckerValidator. If the workflow contains the WarningCheckerValidator workflow step, the configured quality warnings will run globally in the system. This configuration can be done on the Structure Checkers administration page.

Quality Warnings configuration is empty by default, so it does not run any checkers. When it is configured with checkers, all of the checkers and fixers will run based on the FixMode and FixerClassName configuration. Quality Warnings are executed for each registration, do not prevent registration if unfixed, just generate warnings.

Structure Warnings will be visible in the submission history if the workflow contains the WarningCheckerValidator workflow step.