openkinome / kinoml

Structure-informed machine learning for kinase modeling
https://openkinome.org/kinoml/
MIT License
51 stars 21 forks source link

Update providers for proper toolkit and protein_type handling #120

Closed schallerdavid closed 2 years ago

schallerdavid commented 2 years ago

Description

This PR adds proper handling of toolkits and protein_types for ChEMBL and PKIS2 dataset providers, i.e. toolkit parameters in the from_source method. Also, the protein_type can now be specified in form of a string which improves interplay with experiments binding affinity.

Todos

Notable points that this PR has either accomplished or will accomplish.

Other

Status

codecov-commenter commented 2 years ago

Codecov Report

Merging #120 (2b0d09f) into master (759f910) will increase coverage by 0.06%. The diff coverage is 92.30%.

review-notebook-app[bot] commented 2 years ago

Check out this pull request on  ReviewNB

See visual diffs & provide feedback on Jupyter Notebooks.


Powered by ReviewNB