Release v2.0.0

This release extends KinFragLib by adding CustomKinFragLib which enables the filtering of the fragment library based on chemical properties, unwanted substructures, and synthesizability. We include new notebooks and the filtered CustomKinFragLib fragment library.

New Notebooks

• Custom filtering steps
  • 1_1_custom_filters_unwanted_substructures.ipynb: filters based on unwanted substructures (PAINS and Brenk et al)
  • 1_2_custom_filters_drug_likeness.ipynb: filters based on Ro3 and QED score
  • 1_3_custom_filters_synthesizability.ipynb: filters based on SYBA score and buyable building block matching
  • 1_4_custom_filters_pairwise_retrosynthesizability: filter based on retrosynthetic pathways using ASKCOS
• Custom filtering pipeline
  • 2_1_custom_filters_pipeline.ipynb: applies all filters step by step
  • 2_2_custom_filters_analysis.ipynb: analysis on custom-filtered fragment library
  • 2_3_custom_filters_papers.ipynb: generates figures used in the paper

Thanks to @sonjaleo, @dominiquesydow, @kabu00002, and @PaulaKramer