UI/UX

• Added structure column to Cart
• Additional cross-references to entities in Entity List
• Can now download all from tables
• Improved handling of case of salt and solvate text strings
• Introduction of Dark mode and its integration
• Harmonized color
• Harmonized cart icons across apps
• Harmonized column widths in JSDraw
• Improved informational messages during Bulk-Registration
• Improved method of displaying significant figures
• Improved sorting of table columns
• Improvements to filtering tables
• Improvements to multi-selection
• Improvements to table captions
• More informative error messages
• Parent Explorer table now has date and time
• Additional fixes and improvements

Administration and Installation

• Ability to manually force creation of a new parent (ignore uniqueness check)
• All batch data of a parent can now be edited simultaneously through an Admin tool
• Allow entity association to multiple projects
• Bulk Import tool now marks job for potential deletion
• Chemistry role now has access to limited batch information
• Email notifications are now only sent to active project managers
• Resolved issue where Parent Explorer was not visible without proper role
• Viewing all entities can be turned off based on project membership
• When a project manager creates a project, they are automatically added as manager of that project

Assay Protocols and Views

• Better error handling for Select-type assay protocol column
• Can now download images in assay columns to Excel
• Can now save column mappings for Assay Views uploads
• Charts in Assay Views are better rendered
• Improved Assay Results filtering with value comparators “><≤≥±”
• Improvements to Assay Results page
• Improvements to single-column pivoted Project Portal view
• Unused fields in batch-level Assay Results view can now be hidden

Significant improvements to Assay Views

• Easier selection of structure batch/parent properties
• Column sorting and filtering
• Drag to change column order in a table
• In-table aggregation
• Support for large datasets in web browser
• Color coding

Cross-application Integration

• Added functionality to allow for container fields to show in Project view Molecules tab
• Bulk Upload tool can now be used for ‘Push to Inventory’
• Can now accept json input for API registration
• Can now add file to batch by API
• Can now add files to Assay Results via API
• Can now push Parent Name, Polymorph, Alias, Pre-Registration ID, etc. to Inventory
• Can now sync Project to Inventory
• Now able to hyperlink to pre-registration notebook via customization
• RegMol-side support for filling compound plates from raw spreadsheet data in ELN

HELM

• Additional characters are available for use in HELM monomer symbols
• More descriptive error message when trying to edit a monomer already used in structures

Performance

• Code Optimization and Performance Tuning

Registration Improvements

• Ability to show all structures regardless of stereochemistry in Choose Parent dialog box
• Added ability to include parent level attachments
• Added ‘Edit Comments’ button in Pre-Registration List table
• Allows underscore option within registration ID as delimiter in addition to dash
• Bulk Import tool can now accept any type of entity via dropdown
• Can now download directly from Entity Lists
• Can now handle pure-digit parent IDs
• Harmonized nomenclature: Entity for Molecule and Compound
• Harmonized export of Parent Description column header
• Improved authentication for desktop Bulk Import tool
• Improved entity specific uniqueness check
• Improved handling when trying to register an entity drawn in JSDraw with structure error(s)
• Improved logic for virtual entity relationships
• Improved logic to parent alias columns
• Improved uniqueness check for mixtures
• Improvements to Bulk Update
• Improvements to handling of Bulk Registration sessions
• Modified Date field added to Batch/Parent explorer
• Optional additional constraints for batch and parent editing
• Pre-registration notification email now has a URL link
• Significantly improved entity history to now show edit changes
• Updates to controlled vocabulary on “Admin >> Data Management >> Assign Entities to Projects” page now allows for multiselect fields

Salt Handling

• Added a check to make sure formal charge does not change during neutralization
• Added neutralization and salt stripping to “Check Parent” and “Check for Duplicates” functionalities on Bulk-Register page
• Bulk-Register now able to handle mixed salt names and salt codes.
• Enabled fractional salt stripping capabilities
• Key added to remove automatic capitalization

Search and Explorer

• Able to do structure search to find component structures for Mixture and Formulations
• Added ability to list custom columns in Batch Explorer table using key
• Download All/Selected as CSV/SDF, button added to Advanced Search Results tab
• Harmonized order of data fields in Batch Explorer
• Improved search results when exact match found
• Improved sequence search allows for exact or partial matches in Batch Explorer