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HPSee Changelog

[2025-07-30]
The HPSee 2.2 update makes it easier to manage your data, license files included, through simplified updates directly in the dashboard. The new workflows page provides a clear overview of the processing status of your current tasks.
Key Features
  • Improved License Management: Licenses can now be seamlessly renewed via the Admin Dashboard without the need to restart HPSee.
  • Workflows Page in Dashboard: A new Dashboard page provides a clear overview of all HPSee workflows, displaying their status, description, creation and completion times, as well as the user who initiated each workflow.
  • Sortable Dashboard Tables: Tables in the Admin Dashboard can now be sorted by their labeled column headers, making it easier to organize and find information.
    • Please note that the number of molecules in libraries and the number of fragments in Chemical Spaces are not annotated properties and therefore cannot be used to sort tables in the Admin Dashboard. Likewise, workflow status and finishing time are excluded from sorting.
  • Expanded Edit Options: You can now update the name and description of Chemical Spaces through the Admin Dashboard, API, and Swagger. Workflow descriptions are also editable via the API and Swagger.
  • Key Fixes:
    • Chemical Spaces that fail during preprocessing are marked with an "!" on the respective Dashboard page.
    • Job order of started jobs has been corrected, following a first-in, first-out (FIFO) system.
    • Downloads for failed workflows no longer include chunks that produced empty outputs without causing a crash.
[2024-01-21]
  • Dynamic Library Handling: Libraries can now be renamed alongside their description via the API and the Admin Dashboard. Users can apply this to keep track of updates, versions, gained insights, to differentiate sound-alike libraries from each other, to communicate important aspects of the library with other users, and much more.
  • Password Security Integration: HPSee's storage can now optionally be protected by a password. Storage in this context covers uploaded compound libraries, Chemical Spaces, generated results, as well as the jobs next to be started as a whole.
    This adds an additional layer of file protection and security to your projects.
    • Storage can only be accessed by other users who know the corresponding password.
    • Password protection cannot be added to an already existing storage. In order to apply this feature, create a new HPSee storage.
    • Please refer to Section 3.4 of the HPSee Deployment Guide (Version 2.1) for more details.
  • Automated Service Start: After running the guided HPSee installer on the designated Docker host, you will now have the option to directly start HPSee without having to manually copy and run Docker commands.
    This quality-of-life improvement makes the installation process easier, faster, and more convenient.
  • Data Migration for Existing Libraries: Updating an installation of your HPSee database volume leads to automatic annotation of stored libraries with the latest property tags. These are generated by the most recent versions of the tools within HPSee.
    This feature ensures compatibility to the up-to-date versions of SeeSAR, HPSee workflows, and other BioSolveIT command-line tools.
  • Registry Unification: The installer now downloads all images required for HPSee directly from BioSolveIT's registry.
    • In previous versions of HPSee, the database images were downloaded from Docker Hub. In some instances, this led to a conflict with the firewall settings.
    • Now, the firewall exception is limited to a single case, namely the BioSolveIT registry (registry.biosolveit.de).
[2024-10-23]
  • Chemical Space Docking™ (C-S-D) Support: HPSee becomes a core component of the C-S-D workflow. Calculations for the anchoring and extension steps, as well as the hosting of the Chemical Spaces, run via HPSee. Read more about C-S-D following link 1 and link 2.
    • The start of a C-S-D workflow creates a unique project ID that connects the workflow with the associated anchoring and extension steps, as well as the selected Chemical Space.
  • Support of Template Anchoring: Supplement the anchoring phase of the C-S-D workflow with data from co-crystallized binders or other template sources such as docking predictions to improve the speed and accuracy of the pose generation.
  • Removal of the Upload Limit: The Admin Dashboard now allows you to upload compound libraries and Chemical Spaces of any size and number.
  • Improved License Handling: Licenses can now be added via drag and drop to the terminal.
  • The automatic deletion of data 90 days after creation per default has been disabled. Automatic deletion can be re-enabled and configured via the API or the Swagger interface.
  • Users are now automatically logged out after 8 hours. This is part of the user authentication and therefore, a login is required again after that time period.
[2024-05-08]
  • Installation and easy setup: For installation, follow the short and comprehensive step-by-step instructions in the manual to set up an environment based on your available resources. HPSee support the seamless orchestration of multiple machines or a single workstation.
    The installer will guide you through the process of preparing your server for HPSee. Large-scale computations like virtual screening campaigns can be initiated from everywhere with a regular laptop and will be processed on the hardware running HPSee.
  • Remote docking: HPSee 'Maia' fully supports the remote docking feature of SeeSAR 13.1. Get the best out of your high-performance machines while benefiting from SeeSAR's graphical user interface.
    Remote docking runs can conveniently be started from within SeeSAR's Docking Mode (hover over the icon to access the external version). The calculations will be performed on the specified server machines ensuring full of exploitation of resources. No tedious or complicated scripting required!
  • Comprehensive dashboard: HPSee's admin dashboard provides a comfortable and visual access to your server. It facilitates the management of users, uploads of molecule libraries (up to 200 MB), and gives an overview of the available tools and their status of licenses.
    Furthermore, HPSee already supports the upload of Chemical Spaces for the upcoming support of Chemical Space Docking.
  • REST API: Use SeeSAR or roll your own integration with requests tailored to your needs. The REST API enables full flexibility to make your work the remote server as pleasant as possible.
  • Swagger user interface: More than an API documentation. For advanced configurations of the server, the Swagger interface provides you with access to more adjustable settings than the admin dashboard.
    Keep track of which calculations are scheduled, monitor the status of running workflows, or use Swagger to submit additional calculations. With this interface, you may upload libraries up to 5 GB.
  • Efficient and hassle-free resource management: Without the need for any extra specification, workflows initiated by users will be prioritized based on the order of the submission. Dockings will run in parallel on all CPUs of your hardware leading to an enormous speed-up of the computations.