openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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Featurize global dataset #37

Closed jaimergp closed 3 years ago

jaimergp commented 3 years ago

Description

Investigating an elegant way to handle featurization schemes that depend on the whole dataset (such as padding)

codecov-commenter commented 3 years ago

Codecov Report

Merging #37 (aae0d30) into master (dc28fdb) will increase coverage by 2.28%. The diff coverage is 85.49%.

jaimergp commented 3 years ago

@t-kimber I have "absorbed" #38 here, flattened the atom features into a 1D vector and provided working tests for two simple examples. Is there anything else you need to cover for that PR or is now a matter of trying in experiments-*?