Uploading Compounds

The data accompanying the structures can be e.g. LnbRef, Lot ID, PCN, CN, CST, Submitter etc. The external ID fields (according to the actual business rules, e.g. LnbRef, Lot ID) can be configured to be mandatory or not for the registration. The structure (and/or the CST field) is necessary to be able to initiate a registration. If structure is not provided, the submission will fall to the Staging area, with "NoStructure" status, but, from the Submission page it can be registered, if eventually a structure (and/or the CST field) will be set.

For a bulk upload process the source can be set. According to the selected source, switchers and structure checkers-fixers will be available, which van be applied for the structures within the selected SD file. Each column/field of the SD file can be mapped to any of these mandatory and optional fields of the structure object. The mapping can be set manually by selecting the appropriate parameter from the drop-down list above each column. E.g. "UserName" from the SD file can be mapped with with "Submitter" from the DB table. The mapping can be saved in a text file using the [Save mapping] button, and can be used again for other bulk upload registrations using the [Load mapping] button.

It is possible to set specific Ids (PCN and/or CN) for the registered compounds, even during a bulkload process. For this, you just need to map the PCN and/or CN fields to the corresponding columns of the SDF file.

Figure 1. The Upload page when compounds are prepared to be uploaded

Figure 2. The dashboard page when an SD file is being uploaded for registering compounds

Please note, that the Bulk Upload does NOT support the registration of multi-component compounds. In the case when the loaded SDF file contains multiple components within one structure, this will be registered as a "single" compound consisting of more components (not as a Mixture, Formulation or Alternate). Or, as a solution, a multi-component checker can be introduced, in which case these records will not be autoregistered, and will fall to the Staging area, from where, these can be manually registered as multi-component compounds.

After creating or choosing the proper mapping, the structure checkers with the adherent fixers and system switchers can be set by selecting the appropriate checkboxes. These structure checkers and switchers are identical with those ones that are applied during autoregistration or manual registration. After selecting the structure checkers and switchers, the comparison of the fixed and the submitted structures can be previewed.

By clicking on the [Submit] button, the registration process will run according to the autoregistration process, with the only difference, that here the selected structure fixer options will be applied to the structure before the actual registration and the "normalized" strructure can be compared with the "original" one (Figure 1).

During the bulk upload process the user is redirected to the Dashboard page, where a process indicator can be seen (Figure 2). On the Dashboard page the upload process can be canceled. When it was finished, a message that the records were processed is received.

Report about successful registrations is not received, but on the Dashboard page you can check the Recently Failed and Recent Successful Submissions sections.

Uploading salt and/or solvates

Figure 3. The Upload page when salts are prepared to be uploaded

In the case when some or all salts and/or solvates were registered, these will appear in the Successful imports table. In the table title the total number of registrations is displayed. The Successful imports table contains columns like Id, Structure, Name and Type.
In the case when some or all salts and/or solvates failed to be registered, these will appear in the Failed import table. In the table title the total number of failed registrations is displayed. The Failed imports table contains columns like Structure, Name, Type and Error. An error message can be e.g. "The name 'HCl' is already present in the database".

In order to be able to modifying the salt/solvate structures and trying to load them later, the failed registrations can be downloaded in an SD file using the [Download failed items] button located in the top right of the window.

After registering salt and/or solvates from an SDF file, these can be used for further compound registrations and amendments using the Add Salt or Add solvate buttons.