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Upcoming Analysis Changes

by Tim Stevens last modified 2010-08-10 13:27

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
Likely Later
  • 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





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