choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Refine schema to enable Transformation -> associated Compound and Microstate objects #128

Open jchodera opened 3 years ago

jchodera commented 3 years ago

The current schema has a few rough edges that makes it rather difficult to access microstate and compound data attached to a Transformation, since initial_microstate and final_microstate are only connected to CompoundMicrostate, which provides compound_id and microstate_id but no way to access the actual properties of the compound or microstates.

I imagine this was a conscious design decision that complicated serialization, but it would be useful if we could refine this so that it would be easy to access to the Compound and Microstate directly without causing significant difficulties.