- shiftx2 wasn't trimming the output shifts to the initial PDB files sequence
0.1.90
- improvements to simulating peak lists from shifts - the default chemical shift list is used by default rather than all shift lists this can avoid \ accidental averaging with for example a predicted chemical shift lists - if mutiple shifts are selected for the same atom they are now properly averaged
0.1.89
- simulate un-labelling now select frames in a better manner and has better defaults
0.1.88
- fix a maths error in which wasn't aligning on the longest matching sequence
0.1.87
- align now supports triming to the chain extents in a reference molecular frame - peak list indices now start from 1 not 0 - bug fix in nmrstar sequence importer [entitys without sequences no longer crash the importer]
0.1.86
- align is now more robust: it matches to the longest matching element not the first!