volkamerlab / KinaseFocusedFragmentLibrary

Subpocket-based fragmentation and recombination of kinase inhibitors
MIT License
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Recombination output: text instead of pickle #19

Closed dominiquesydow closed 3 years ago

dominiquesydow commented 4 years ago

Description

Currently, the recombination output is a pickle file. This file can only be read with the kinase_focused_fragement_library code. In this PR, we want to make the data independent from the code, i.e. we want to save the data as text file (e.g. in json format)

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dominiquesydow commented 3 years ago

This PR is deprecated. We still use the pickle format during recombination - but use json as output during ligand_analysis.