Data Manager is the core of our Squonk2 products. It provides a managed environment for your data and allows execution of applications and jobs that use that data to derive new data. Currently it is focussed around virtual screening workflows, but the scope will expand over time.
Provides a managed environment for your data, providing users "projects" that belong to "units" within "organisations", allowing to control access as required.
Within a project you can manage your data and perform operations on it using applications like Jupyter Notebooks, or to execute built in "jobs" which can range from simple property calculations to complex virtual screening workflows.
All this operates in a Kubernetes cluster, with each application or job executing in its own container. This provides the potential for high scaleability and isolation from other jobs that could be running at the same time.
Molecular property prediction Chemical database search Combinatorial library generation Data visualisation and analysis Clustering and diversity analysis Structure filters Prediction of metabolism and toxicology Ligand and target based virtual screening 3D conformer generation and analysis Data curation