New kinoml object models - Githubissues

openkinome / experiments-binding-affinity

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New kinoml object models #42

Closed schallerdavid closed 2 years ago

schallerdavid commented 2 years ago

Description

This PR tests the new kinoml object models (#107) for compatibility with this repo.

Todos

[x] remove usage of SmilesToLigandFeaturizer, which does not exist anymore
[x] all tests pass
[x] merge #107
[x] return to installation based on KinoML master

Status

[x] Ready to go