Multiple poses - Githubissues

openkinome / kinoml

Structure-informed machine learning for kinase modeling

https://openkinome.org/kinoml/

MIT License

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Multiple poses #105

Closed schallerdavid closed 2 years ago

schallerdavid commented 2 years ago

Description

This PR draft alters the behavior of the structural featurizers using Hybrid and Fred docking to return 5 docking poses. It is only used for the benchmark and is not meant to be merged.

Todos

[x] return 5 docking poses in case of the structural featurizers using Hybrid and Fred docking