Use utility functions in jsonutils to fix #151 #257
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and tuple_to_string to fix dihedral (tuple of ints) as key problem in json
diogomart
approved these changes
Dec 4, 2024
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This is for #151. Used existing utility functions in jsonutils, tuple_to_string and string_to_tuple to enable encoding and decoding of rotamers data of
rotamersdata forMoleculeSetupanddihedral_partaking_atomsanddihedral_labelsforRDKitMoleculeSetup.@diogomart Could you please review the fixes and let me know if they work as expected? Additionally, I would like to become more familiar with parameter passing, if we might want to store Amber (and other) force field parameters in the future. This is not urgent, please feel free to advise at your convenience