poptpy

A series of Python scripts for the numerical optimisation of NMR parameters, running in Bruker's TopSpin software.

Documentation is hosted at https://poptpy.readthedocs.io/.

Installation

poptpy can be installed using pip (please see the documentation for other options):

pip install ts-poptpy

If pip does not work out of the box, chances are that it is because you have multiple TopSpin installations, or a non-standard installation directory. To get round this, set the environment variable TSDIR to point to TopSpin's exp/stan/nmr folder:

export TSDIR="/opt/topspinX.Y.Z/exp/stan/nmr"        # Unix / Linux
$env:TSDIR = "C:\Bruker\TopSpinX.Y.Z\exp\stan\nmr"   # Windows PowerShell