What's Changed
Bugs fixed:
- Selecting residues to model based on residue number and chain
- Import errors
- Errors in refinement scripts
Large changes:
- Ensemble <-> multiconformer conversion script
- Redistribute occupancies based on rotamer state and/or distance between rotamers (previously just based on occupancy cut off)
- Add import iotbx.pdb.hierarchy to structure.py by @nikegupta in #518
- molmass missing from env by @stephaniewankowicz in #522
- Update qfit_final_refine_xray.sh by @nikegupta in #524
- updating refine in dev... by @stephaniewankowicz in #525
- add RMSD and rotamer state to cull structure by @stephaniewankowicz in #526
- Conversion scripts between Ens <-> multiconformer by @stephaniewankowicz in #519
- correct remove_duplicates by @stephaniewankowicz in #530
- updating remove_duplicates by @stephaniewankowicz in #529
- typo in example files by @stephaniewankowicz in #527
- QC script bugs & updates by @stephaniewankowicz in #531
- typos in Readme by @stephaniewankowicz in #533
- phenix elbow errors by @stephaniewankowicz in #534
- Re-write for rotamers to redistribute all occupancies by @stephaniewankowicz in #535
- fixing residue dictionary to include all residues!! by @stephaniewankowicz in #537
- 2025.3 by @stephaniewankowicz in #538
New Contributors
- @nikegupta made their first contribution in #518
Full Changelog: 2025.2...2025.3
Contributors
stephaniewankowicz and nikegupta