Hi all,
FormatConverter changes/additions in the 1.0.17 release:
- Can now handle residue-level constraints (currently only relevant for
CNS/XPLOR constraint files)
- Chain codes are automatically exported as chain.pdbOneLetter code,
unless the format allows more than 1 char for the chain code.
- Updated the code to write an NMR-STAR chemical shift deposition file.
As recommended by the BMRB, this now writes out all individual atom
names, with better handling of the ambiguity codes.
(see 'Process->Write BMRB chem shift deposition')
- Can now handle spectra without proton dimensions when creating fake
dataSources for peak list import.
- Added reading of J coupling constant constraints to GUI.
*** Format specific changes ***
- CNS
- Better handling of chemical shift files
- Can now set file termination code for coordinates
- Can handle residue-level distance constraints
- MARS
- Fixed some problems with export of MARS input files
- Mol2
- More flexible handling of chain/residue codes
- Sparky
- Fixed some problems with molecule name handling
*** Minor changes/fixes ***
- Now easier to 'force' atom naming systems on output file
- Fixed minor bugs related to Store objects in DataFormat.py
- Better handling of number of identical chains when reading sequence
- Reading acquisition/processing pars in existing DataSource doesn't
automatically overwrite attributes any more
- Atoms now sorted by atom name when exporting measurements.
Bye,
Wim
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