openkinome / kinoml

Structure-informed machine learning for kinase modeling
https://openkinome.org/kinoml/
MIT License
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Fix apply mutations #86

Closed schallerdavid closed 3 years ago

schallerdavid commented 3 years ago

Description

The modeling.oemodeling.apply_mutations function has a fallback implemented to delete any residue that was not successfully mutated. This behavior is also tested in the unit tests. However, when attempting to mutate a PTR to TYR in the PDB structure 2GQG the residue was renamed to TYR but the side chain was not built. This PR makes sure the fallback behaves as expected and also deletes such renamed truncated amino acid.

Status

codecov-commenter commented 3 years ago

Codecov Report

Merging #86 (36f38a9) into master (fdf215b) will decrease coverage by 0.88%. The diff coverage is 100.00%.