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Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
41 stars 14 forks source link

make `validate_features` function #89

Closed rkurchin closed 3 years ago

rkurchin commented 3 years ago

Copying over from #85 ...

I had to comment out some checks in the main AtomGraph constructor that were validating that the encoded features actually matched the featurization (because it now dispatches on AbstractFeaturization rather than GraphNodeFeaturization specifically), so we could just make a new function like validate_features(encoded, fzn) that would dispatch across different featurization types, and if you fed in a DummyFeaturization it would always say it was okay.

The abstract dispatch is actually already there in #87 so "all" that remains is actual implementations (envisionable, though certainly not entirely trivial).

rkurchin commented 3 years ago

Oopsies, somehow my browser double-created this issue, closing as duplicate.