Proof of Concept for using lwreg as a compound registration system with additional data.

[steinbeck]

Do a Proof of Concept showing usage of lwreg as a compound registration system combined with storing data from computational experiments in something like JSONB (there’s a recent RDKit blog post including a bit about JSONB and postgresql)

[ghutchis]

I'm starting work on this for quantum chemical calculations (using cclib to parse files and pass to RDKit). I'll post when I have more results.

[greglandrum]

Thanks @ghutchis !

[greglandrum]

@ghutchis : I wanted a "quick" demo to be able to show lwreg to the group, so I put together notebook showing one way this could be used to track computational experiments and results:
https://github.com/rinikerlab/lightweight-registration/blob/main/demos/02_computational_experiment_1.ipynb