- Buccaneer known structure function for modifications at N-terminus or joined together
2.3.1
Changed
- Reverted the 2.2.1 change to expected R-factors and FSC in the Refmac test
Fixed
- Updating the cell when it is not needed or a chain has fewer than 3 atoms - Ligands with CA atoms are now part of the known structure in Buccaneer
2.3.0
Added
- Command line arguments to disable individual steps - Functions and classes available at the top package level - Job information to the log and JSON file - Residue and fragment metrics from Nautilus
Fixed
- Monomer library paths for windows reserved words
2.2.3
Fixed
- Executable paths for Windows batch files (e.g. acedrg and coot)
2.2.2
Fixed
- Removed the dependency on CCP4i2 demo data from Molrep tests
2.2.1
Fixed
- CCP4i2 demo data path for Molrep tests in CCP4 8.0 - Expected R-factors and FSC for CCP4 8.0 Refmac test