Tests for structural modeling

openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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Tests for structural modeling #49

Closed schallerdavid closed 3 years ago

schallerdavid commented 3 years ago

Description

This PR will add tests for the structural modeling parts of KinoML.

Todos

[x] correctly store required files for testing
[x] add tests for all functions of OEModeling
[ ] add tests for all functions of OEDocking

Status

[x] Ready to go

schallerdavid commented 3 years ago

Merging this branch so I can merge master for implementation of multiprocessing. Tests for docking and the complex featurizers will be done afterward.