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This PR refactors the way the BMRB table is used in FANDAS.
Since there was no input format before, the user would input a simple text file and then manually tell the code which column contained which information via
sequence_start
,resnum_column
andchemical_shift_column
.However, BMRB has the very nice NMR-STAR format that should be used instead, its highly documented and BMRB itself provides a conversion tool from other formats to it.
With this enhancement we can drop the column parameters and substitute it for a
target_entity
that will tell FANDAS which entity from the BMRB file it should use.The NMR-STAR format also contains sequence information, which can then in turn be used to match the input sequence with the BMRB entity, thus allowing for a great flexibility when using BMRB files.