In my last post I talked about how you can use Squonk jobs to calculate properties of molecule. Another useful thing it can do is molecule depiction, including the ability to display atomic properties. The basic flow is to run a job that does the calculations and then run the Depict molecules job to generate graphics of those molecules.
We’ve not blogged about our Squonk2 products much up to now. This is the first is a series of posts that addresses this. We start with describing Jobs, a key part of Squonk Data Manager. A job is something you can execute. Something that does something work. A job can be simple, such as a Python or Java script that processes some molecules and calculates or predicts some molecular properties, or it could be a complete virtual screening workflow that runs in parallel on the cluster and could take days to complete.
This is a brief post to describe the launch of our new Squonk2 products and the phasing out of the Squonk Computational Notebook. The Squonk2 products were launched at a webinar on 19th July and are available for evaluation.