Advanced Registration

    Advanced registration is the process of calling the registration service to register a compound based on a predefined and configurable set of business rules (validation, standardization, structure checking).

    {info} Before version 22.11.0: Similar to the bulk registration process source-based checkers and fixers are not applied by default during the advanced registration, but need to be enabled manually.The Quality Checks defined at the system level will always run.

    {info} Since version 22.11.0: All source-based checkers are enabled by default in advanced mode registration, bulk upload, and submission pages. Please find more information below.

    images/download/attachments/1802561/source_based_checkers_config.png
    Source-based checker configuration
    images/download/attachments/1802561/registration_page_checkers.png
    Source-based checkers in advanced mode registration

    All source-based checkers are enabled by default in advanced mode registration.

    • If fixMode is set to "fix", the fixer provided in configuration is selected as default.
    • If no fixerClassName is given, the "Do not fix" is selected as default.
    • If set fixMode is valid and different from "fix", e.g. "do_not_fix" or "ask", "Do not fix" is selected as default.

    Default source-based checker setting can be modified manually during the advanced registration.

    Compound Registration's structure matching logic is based on Chemaxon's JChem Stereochemistry. During structure registrations the JChem Global Stereo model is used.

    Registrations can be started from the

    Registration page

    Registering Single structures

    During Single structure registration a Suggestion list (the same list as when the Find option is used, but instead of Continue with selected the Register as selected is available) appears.

    images/download/attachments/1802561/image2019-6-4_10-42-17.png
    Suggestion list in advanced registration mode

    {info} Submissions can be assigned to other users, e.g. registrars.

    {info} If the E-mail notification is ON, the users will get notifications via E-mail upon assignment of submissions.

    Copy structure

    It is possible to copy to clipboard the 'Your submitted compound' or the 'Found similar compounds' also. For this purpose please find the Copy structure icon in the top right corner. After clicking on this icon the structure is copied to the clipboard in molfile V3000 format and it can be pasted somewhere else.

    images/download/attachments/1802561/CopyStructure.png
    The Copy structure icon

    Registering No structures

    During No structure registration, a Suggestion list appears, but no matches are displayed.

    images/download/attachments/1802561/a1.png
    No structure registration

    Registering Multi-component compounds

    For multi-component compounds, the Suggestion list is not available, but component matches are displayed first, then a compound level comparison of the multi-component compounds are displayed within a match list.

    Registering Markush structures

    When using the Advanced Registration mode there is no error in case of registering a Markush structure, it can be registered automatically.

    More info can be found here.

    {info} No Markush structure type is available yet within Compound Registration. For registering Markush structures "Single structure" type should be selected (default), the system will automatically recognize the structure.

    Registering Virtual compounds

    {info} Multi-component compounds cannot be registered as Virtual compounds using the Advanced Registration mode.

    {info} If a virtual compound falls to the Staging/Submission page (for errors or as a part of a 2-step registration), the compound is then registered as a non-virtual lot.

    Submission page

    The Staging area is dedicated to collect submissions, that do not pass at least one of the configurable validation steps for autoregistration or for the upload process. Submissions from the Staging area can be opened on the Submission correction page, from where, after getting registrar's attention, can be again sent for registration.