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Leading Edge Version

Download current leading-edge development components of the CcpNmr software

Leading-Edge Software

At present we have beta test versions of ChemBuild and SpecView available. Because development is still in progress there may be a few missing features or bugs, but the programs are certainly usable and there will be more frequent updates than for the the Stable Version software.

At present we do not have 'includes everything' binary releases available, like we for for Analysis, so for the moment to run the programs you must separately install the required third-party packages/libraries. For SpecView you must also run the "installSpecView.py" Python script to compile the C code. Please also note that updated ChemBuild and SpecView versions will be released in their entirety; we do not yet have an incremental update system for version 3, as we have for version 2.

The code all requires Qt 4.7 or 4.8 (and this has nothing to do with Python) and PySide >= 1.0 (PySide is a Python wrapper around Qt).  And SpecView also requires PyOpenGL >= 3.0.

The code all requires Python 2.6 or 2.7, and will not work with Python 3.*.

It is recommended that you use the Anaconda Python.  The Python 2 version of Anaconda used to have PySide included automatically but from sometime in 2014 you need to install it, once you have installed Anaconda itself:

anaconda/bin/conda install PySide

(As of 2015 this might no longer work.)

You can also install PyOpenGL:

anaconda/bin/conda install PyOpenGL PyOpenGL_accelerate

Note that with anaconda, to run Qt programmes you need to use anaconda/bin/pythonw not python (yes, this is strange).

If you want to use another Python then you will have to install PySide and PyOpenGL via a package manager or similar.

The PySide and PyOpenGL web sites:

CcpNmr ChemBuild

Note: if you want to try both ChemBuild and SpecView you only need to install SpecView (see below) as that actually includes both programs.

Download the latest version (1.0.4) of ChemBuild at (download one or the other, not both!):

Installation notes

To install ChemBuild simply unpack the tar.gz file at the location where you want the program to live. On a Linux based system you can unpack with a command similar to:

tar -xvf chemBuild1.0.4.tar.gz

or

tar -xvf chemBuild1.0.4_WithApi.tar.gz

Although this is v1.0 of ChemBuild but it unpacks into a directory ccpnmr/ccpnmr3.0, so that it will be compatible with other CcpNmr v3 software.

To start ChemBuild you just need to run the executable file in the bin/ directory:

ccpnmr/ccpnmr3.0/bin/chemBuild

or make sure that this bin/ directory is in your system's executable search path.

Mac users:  There seem to be a zillion and one Qt downloads.  The one called qt-mac-opensource-4.x.y.dmg seems to work ok.  Here x.y = 4.7 or 4.8.  Download from http://qt.nokia.com/downloads.

Pre-compiled ChemBuild for Windows

Download the latest version (1.0.3) of a Windows installer for ChemBuild:

CcpnmrChemBuildSetup-build-1.0.4-30.exe

This does not include Qt, PySide or PyOpenGL.  The Windows machine this was compiled on had the following installed:

(1) Python 2.7.0.2 from ActivePython (not sure what the download file was)

(2) Qt 4.7.4 (download file qt-win-opensource-4.7.4-vs2008.exe) [Qt 4.8.* does not work]

(3) PySide 1.1.0 (download file PySide-1.1.0qt474.win32-py2.7.exe)

(4) PyOpenGL 3.0.1 (download file PyOpenGL-3.0.1.win32.exe)

Hopefully other "nearby" versions will also work.  Anaconda should also work (but this has not been tried).

CcpNmr SpecView

Download the latest version (1.0.4) of SpecView, which actually also includes ChemBuild, at:

This has a new installation script.  This assumes that the Python you are using with the script is the same as the Python you will be running SpecView with, and so must have PySide and PyOpenGL installed.  You can just run, with that Python:

python installSpecView.py

But it might be that the default Python installation doesn't work.  To find out what installations there are, type:

python installSpecView.py --list

To use a non-default installation type:

python installSpecView.py -p PLATFORM

where PLATFORM is one of the options given in the list.  On OSX, the default installation is with the system Python, which does things slightly differently than other Pythons.  If, for example, you are using Anaconda (which is to be recommended), then on OSX you would do:

python installSpecView.py -p OSX_anaconda

Installation notes

To install SpecView first unpack the tar.gz file at the location where you want the program to live. On a Linux or OSX based system you can unpack with a command similar to:

tar -xvf specView1.0.2.tar.gz

Note that this is v1.0 of SpecView but it unpacks into ccpnmr/ccpnmr3.0, so that it will be compatible with other CcpNmr v3 software. Once the archive is unpacked you must run the Python script in the ccpnmr/ sub-directory and follow the on-screen prompts. So at a Linux command line you would do:

cd ccpnmr
python installSpecView.py

Also, to use SpecView your computer must have a version of OpenGL installed which is suitable for your graphics card. If you have trouble installing OpenGL the "getting Started" page at www.opengl.org may be of help.

To start SpecView, once it has been compiled, you just need to run the executable file in the bin/ directory:

ccpnmr/ccpnmr3.0/bin/specView

or make sure that this bin/ directory is in your system's executable search path.

CcpNmr FormatExchange

Download the latest version (1.0.3) of FormatExchange at:

FormatExchange is supposed to be a replacement user interface for the FormatConverter, but it is very much a work in progress.  It is very slow to run with a lot of flickering, and likely quite a few bugs.  Consider this an alpha release.

Installation notes

To install FormatExchange first unpack the tar.gz file at the location where you want the program to live. On a Linux or OSX based system you can unpack with a command similar to:

tar -xvf formatExchange1.0.3.tar.gz

To start FormatExchange, type

ccpnmr/ccpnmr3.0/bin/formatExchange

Note that this is a script, and it uses your default Python.  If that is not the correct Python then edit the script and put in the Python (on the last line of the script) that you want to use to run FormatExchange.

Importing Sparky into CCPN using FormatExchange

Start up FormatExchange.

Select top menu Import --> Sparky.

The "Import Sparky files" dialog opens.

At the bottom there is a "Files of type" option.  For the entire project select the option "Project" (this is the default).  For one or more save files select "Spectrum".  Then click on the relevant *.proj file or *.save files in the file selector.  It can take some time to load and it flashes a lot on the screen and grabs focus, which is irritating.  There are some messages at the bottom of the main dialog, which indicate what is going on.

Once it has finished loading, assuming it is successful, you see summaries of the data.  You can click on the various categories in the list at the left (e.g. Peak Lists, etc.).

You can click "Show only alerts" at the top of the main dialog and that will then only show warnings and errors.  But it takes awhile for the dialog to refresh.

It is at this stage that you have the opportunity to fix up the data. If there are any problems it is worth it to check the mappings (towards the top of summaries) that show how the sparky assignment strings are transformed to CCPN-intelligible names. A change here, followed by recalculation, can fix a lot of things at once. Otherwise it is simply smart to check all the warnings.

At this point the data is not in a CCPN project.  To convert to a CCPN project, click on the "CCPN model" button at the top.  It will likely ask: "Do you really want to continue import?" (by import, it means into CCPN).  Answer "Yes".

To save this as a CCPN project, select the top menu "File --> Export CCPN project" or "File --> Export CCPN project As". (At this stage there is no difference between the two, it seems.)  Select the directory to export to.  Click "Choose".  The project name seems to be "CcpnProject".