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@dominiquesydow dominiquesydow released this 03 Jun 07:34
· 498 commits to master since this release
v1.1.0
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New release of repository containing data and notebooks for the publication KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination.

New

  • Added GitHub Actions CI running all notebooks with pytest (combinatorial dataset is downloaded from zenodo)
  • Made the former notebooks/utils.py script pip-installable as kinfraglib (utility functions can now be used outside of notebooks folder)
  • Add PR template
  • New notebooks:
    • Highlight subpocket fragments in ligands based on Greg's blog post: 2_4_highlight_fragments_in_ligand.ipynb
    • Show how to generate molecules from the combinatorial library: 4_5_combinatorial_library_construct_ligands.ipynb

Updates

Assets 2
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