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Releases: volkamerlab/KinaseFocusedFragmentLibrary

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Release v1.1.0

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@PaulaKramer PaulaKramer released this 19 Mar 12:16
v1.1.0
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This release includes enhancements to the code and an updated environment.

Enhancements

  • Changed preprocessing output directory to not overwrite raw data: #23
  • Allow empty subpocket SDF files during fragmentation: #28

Fixes

Environment

  • Updated KFFL environment for installation: #27, #32

Code

  • Fixed deprecated code: #28
  • Fixed bug in fragmentation code while saving BRICS environment: #34

Thanks to @dominiquesydow, @PaulaKramer and @kabu00002 for the work!

Contributors

dominiquesydow, PaulaKramer, and kabu00002
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Release v1.0.0

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@dominiquesydow dominiquesydow released this 27 Jul 07:23
v1.0.0
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KinFragLib: Exploring the Kinase Inhibitor Space Using Subpocket-Focused Fragmentation and Recombination.

This is the code base used to generate data for the KinFragLib paper submitted to ChemRxiv and JCIM on 2020-07-23:

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