Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
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Introduce new type for featurizing Atoms objects #91

Closed thazhemadam closed 3 years ago

thazhemadam commented 3 years ago

Presently, the featurization in AtomGraph is present for effective serialization support. However, this is not without its issues (see #85). However, instead of adding a new featurization type, I propose adding a new type that encapsulates the data that would be serialized otherwise, and use this for serialization purposes (and more). This new type would essentially contain an AbstractAtoms object, AbstractFeaturization object, and an encoded_features field. The features stored in encoded_features can always be decoded using the AbstractFeaturization associated.

Some of the pros that this approach offers -

codecov-commenter commented 3 years ago

Codecov Report

Merging #91 (99dd901) into main (6123ed5) will increase coverage by 2.27%. The diff coverage is 65.51%.

:exclamation: Current head 99dd901 differs from pull request most recent head bdd35ec. Consider uploading reports for the commit bdd35ec to get more accurate results Impacted file tree graph

@@            Coverage Diff             @@
##             main      #91      +/-   ##
==========================================
+ Coverage   83.01%   85.28%   +2.27%     
==========================================
  Files          11       12       +1     
  Lines         312      299      -13     
==========================================
- Hits          259      255       -4     
+ Misses         53       44       -9     
Impacted Files Coverage Δ
src/ChemistryFeaturization.jl 66.66% <0.00%> (-33.34%) :arrow_down:
src/features/features.jl 66.66% <0.00%> (-33.34%) :arrow_down:
src/atoms/atomgraph.jl 72.58% <61.11%> (+10.24%) :arrow_up:
src/featurizedatoms.jl 83.33% <83.33%> (ø)
src/featurizations/featurizations.jl 100.00% <100.00%> (ø)
src/featurizations/graphnodefeaturization.jl 90.69% <100.00%> (-1.31%) :arrow_down:

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