- attempt to connect to shiftx2 multiple times as it sometimes fails - correct a error where float values in a star file Saveframe which had already been parsed from a \ str->float were getting narrowed unintentionally back to int
0.1.91
- 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