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volkamerlab / KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors
MIT License
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Recombination: Allow for empty subpocket pools #26

Closed dominiquesydow closed 1 year ago

dominiquesydow commented 1 year ago

Allow for empty subpocket SDF files (e.g. in case you are not interested in growing fragments into a certain subpocket).

  1. Do not force reading in data from all SDF files: https://github.com/volkamerlab/KinaseFocusedFragmentLibrary/blob/b7e684c26f75efffc2a9ba2383c9027cdd4c29a3/kinase_focused_fragment_library/recombination/cli.py#L87
  2. Make sure that dummy atoms of excluded subpockets do not cause any trouble.