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.
