Upcoming Analysis Changes
An organisational list of possible upcoming modifications and extensions to CcpNmr Analysis & Extend-NMR GUI
Likely soon
- Optionally remove structure ensembles when deleting the last model
- Test Analysis for having structure ensemble shells with no model
- Simplify popup used in experiment type selection
- Add SAIL and IVL labelling schemes to release
- Fix atom selction in structure viewer after translation
- Edit PDB one letter code on chains
- Add spin system residue type prediction reliability score (uniqueness)
- Intra mol system links
- Check spec selection & dim mapping in Copy Assignments
- Allow changing of sample condition type for a whole NMR series
- Copy ARIA .xml into the run dir
- Remaining in-program documentation
- ArgServer & programming guide documentation
- Add warning of impossible atom type for residue assignment
- Store preferred spectrum data format
- Add Kd and diffusion constant derived data
- When following intensity changes and no peaks are found/picked at all consider ignoring group
- Atom browser as a tab to the Assignment Panel
- Smooth the fitted function curve
- Allow editing of template mol residue numbering
- Structure: structure contact map
- HNN etc in to the Protein Seq. Assignment system
- Guard against long titration trajectory collation
- Add more kinds of structure RMSD
- Specialist side chain assignment system
- Specialist coupling extraction popup & on screen annotations
- Better H-bond restraint generation
- Allow restraint lists to be moved about
Possiblly Later
- 2D chemical shift distributions
- Routine to merge all duplicate atom assignments
- Allow distance restraint generation for C_CH.NOESY etc.
- Intra molecular system links
- Whole spin system copying of assignments, useful in metabolomics
- Chi1/Chi2 plots
- Floating spectrum window top bar
- Clean up peak intensities & methods
- Dashed tentative assignment lines in assign graph
- Add auto symmetry locating to NOE contributions
- Show PPM matches on structure within a given radius
- Test Analysis profile switching mid-session
- Standard black, white Analysis profiles
- Set molecule keywords, functions, common name etc
- Thorough testing of window groups
- Seq assignment HN overlap tests, duplicate resonance check
Fanciful
- ChemCompVar frame in Atom Browser
- Assignment status for peak colours
- Protein seq assignment system for solid state
- Drag-able spectrum ROIs
- Model all popups & persist, good for cloning
- Spectrum window z trace ranges in slider
- Non-universal isotope ranges e.g. H, vs HN, C vs CO