- updated to pynmrstar 3.3.3 to avoid problems building pytnmrstar.cnmrstar - installation now possible with uv tool including centos 7 - added lazy loading of some module to improve startup times
0.1.94
- bug fixes for frames align and mars export - add tests for frames align
0.1.93
- bug fixes in mars export of shifts and unassign
0.1.92
- 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