CcpNmr Analysis Version-3 software
This Changelog shows the changes to CcpNmr Analysis Version-3 software.
A new release with plenty of new features! (Requires a fresh download)
Dedicated Relaxation Analysis module with several fitting models
New Chemical Shift Mapping Analysis module with new fitting models
New scientific packages to the environment (RDKit, EMCEE etc)
Auto and manual arrangement of peak labels
Simulated 13C HSQC peak list
1D strips
Pinning for strips
Marks on individual strips
Metabolomics module: 1D spectrum simulator
Metabolomics module: Profile by Reference
Metabolomics module: Create Database Reference
Tutorials: intro to NMR, Dynamics, CSM, BRMB/NMR-STAR, NEF-Pipelines
2D multiplet picker
New core object Bonds
General GL bug fixes
Threading issues caused by the IPython console history manager
DataTable bug on tiny/huge numbers
Series editor popup
Conda environment with the latest updates (Python 3.10, Numpy, Scipy, QT etc.)
Auto backup settings
Read-only mode
Tables layout and formatting
Tip of the Day
Validate Paths: new features including Search & Replace
Navigation among displays
Tutorials: Introduction to NMR, Dynamics
Read-only mode
Autobackup
minor bugs
Tutorial: Chemical Shift Perturbations
Validate Paths: new features including Search & Replace
Project Backup
AnalysisScreen: Peak Snapping during Peak Copying
AnalysisScreen: Matching Scores
Small improvements and additions along with some new alpha functionality
Edit Collections pop-up
Double-quantum diagonal and mouse cross-hairs
copyPeakAssignments CCPN Macro
Reading of complex NmrPipe time domain (unprocessed) data (experimental feature)
Ubuntu 22 patches and distribution
NEF Tutorials
New Chemical Shift Mapping Module (alpha)
Relaxation Data Analysis Module (alpha)
NEF Import with wrongly defined IsotopeCode
Peak picking on scaled spectra
Printing: bug fixes and improvements
Several GUI and Core bugs
Minor bugs
Tutorials
Tables: appearance, speed and filtering options
Amino Acid Type Prediction
AnalysisAssign: Backbone Assignment Settings
AnalysisAssign: Peak Assigner
AnalysisAssign: AssignmentGraph
AnalysisStructure: Xplor NIH set up
AnalysisStructure: wwPDB xml report import
AnalysisScreen: HitAnalysis Module
AnalysisScreen: Pipelines Module
New release with significant changes to some of the underlying code
handling of pseudo-3D spectra
Collections - an easy way to organise data in a project
DataTables - an easy way to store any data analysis data
interactive shifting of 1D spectra
Tip of the Day
Key Concepts for new users
AnalysisStructure: Structure menu with various features
AnalysisStructure: export/import for structure calculation with XPLOR-NIH
AnalysisStructure: Restraint Analysis Tables
AnalysisStructure: PDB Validation Report import
AnalysisScreen: spectrum scaling
AnalysisScreen: Mixture labelling by well plate numbers
AnalysisScreen: export of Mixtures to Bruker robot format
Bruker format spectra automatically scaled with NC_RPOC value
main menus (now follow standard menu structure: File, Edit, View etc.)
mouse context menus
CCPN macros menu
NEF Importer
PeakAssigner interface
Data Loaders
Reference Chemical Shifts module
BMRB Import and Peak List creation
AnalysisScreen: HitAnalysis interface
tutorial files and projects
html manual files
speed of working with NmrPipe data (now uses and intermediate buffer file)
handling of Chemical Shifts and Chemical Shift Lists
organisation of underlying code
speed when dealing with large/many tables
copy peaks behaviour
bulk operations which alter many peaks or table entries are much faster (e.g. copy peaks etc.)
AnalysisScreen: Peak Matching
AnalysisScreen: data filtering and labelling
AnalysisScreen: Mixture Analysis
Stability Release with MacOS Big Sur and ARM compatibility
Support for small molecules: new Chains can be defined and imported into AnalysisAssign
Improvements to Drag & Drop of NmrAtoms for ambiguous peak assignments
Macro to calculate Distance Restraints from a peak list
general bug fixes for improved stability
NEF parser general bug fixes
Academic licence extended to 2100 for usability
general graphical speed optimisations
New context menu items on sidebar, including actions for cloning SpectrumGroups and ChemicalShiftLists
New context menu items and toolbar shortcuts for 1D spectrum Display
New fonts for SpectrumDisplays and widgets
Various minor bug fixes on GUI items and core objects
Significant speed optimisation on opening and displaying spectra
Validating SSL certificates
Reading NMRStar files containing multiple chains
New and updated html video tutorial files
