NMR toolkit home page

The NMR toolkit consists of a range of Python scripts developed around the CCP data model for NMR. These scripts can be accessed separately from Python or via a Graphical User Interface (GUI) program called the 'FormatConverter'.

The software is available under a Lesser Gnu Public License (LGPL) and can be downloaded from this site. The download includes the CCPN Python API, as the development of the toolkit is the result of a close collaboration with the Collaborative Computing Project for the NMR community (CCPN), and depends on the data model and the APIs developed by CCPN.

The CCPN project and the FormatConverter are now part of SourceForge.

Format converter

This is a Graphical User Interface on top of the conversion scripts, the linkResonances script and other useful scripts. It can be used on any platform as long as Python (version 2.2 or higher) is installed with Tkinter (Tcl/Tk) support.

Conversion scripts

This consists of a package of scripts to read/write existing NMR data formats, and a package to import/export the information from those files into/from the CCP data model for NMR.

linkResonances

This script is essential for defining which atoms the information read in from the NMR data format files relates to. Its main function is to link the NMR data model 'Resonance' objects to 'Atom' objects. By doing this the information from the NMR data format files is unambiguously defined (e.g. the information from the free format string 'Ala-11 HB*' is decomposed to the data model 'Residue' object describing Ala-11 and its corresponding HB1,HB2,HB3 'Atom' objects, for prochiral groups the stereospecificity is defined, ...)

Useful scripts

These are scripts that perform useful tasks once the data is inside the data model (e.g. create a chemical shift list from an assigned peak list, export a BMRB chemical shift deposition file, export coordinates in PDB-style file with the right atom names, ...)