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choderalab / perses

Experiments with expanded ensembles to explore chemical space
http://perses.readthedocs.io
MIT License
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Clean examples -- CLI protein-ligand example for Tyk2 #1223

Closed ijpulidos closed 11 months ago

ijpulidos commented 11 months ago

Description

This cleans up the examples directory. Adds a Tyk2 example using the CLI. Removes the old/deprecated CLI example.

Adds better documentation on the structure and how to run the examples in README files.

Improved directory structure and naming for examples.

Motivation and context

Resolves #1120

How has this been tested?

Tested locally by following the instructions in the READMEs.

Change log

Improved examples directory structure and documentation. Adding working Tyk2 example for CLI.
codecov[bot] commented 11 months ago

Codecov Report

Merging #1223 (0f7547b) into 0.10.x (f2f63a9) will not change coverage. The diff coverage is n/a.