drawnmr 0.23

A module for displaying NMR data with bokeh in Python or Jupyter Notebooks.

What is drawnmr?

drawnmr is a module for viewing NMR data in Python. When used with the nmrglue and bokeh packages, drawnmr provides functions to view and interact with NMR data.

nmrglue is used for processing nmrdata, and bokeh is used for showing and interacting. A range of ipywidgets is planned to be written to interact with the plot.

Important links

• Source code: https://github.com/tlinnet/drawnmr

• PyPI package: https://pypi.python.org/pypi/drawnmr

• Link to nmrglue: https://www.nmrglue.com and https://github.com/jjhelmus/nmrglue

• Link to bokeh: https://bokeh.pydata.org and https://github.com/bokeh/bokeh

What can drawnmr do?

drawnmr is a wrapper around nmrglue capabilities and provide helper functions to show the data in boheh, which is an interactive visualization library.

The main purpose is to show NMR data in a Jupyter Notebook. If a Jupyter Notebook installation is not running, bokeh allow the output to be saved to static HTML files.

Use interactive examples

• Launch interactive Jupyter Notebook with mybinder.org and try examples:

• Or use nbviewer.jupyter.org to see the Notebook: nmrglue_s4_2d_plotting.ipynb

How to install?

If using conda, these steps will install an environment

# With pip from https://pypi.python.org/pypi/drawnmr
pip install drawnmr

Developer install for local conda environment:

# Create environment
conda create -n py36 python=3.6

# Install conda packages into environment
conda install -y -n py36 --file conda_req.txt

# Activate environment
alias py36='source activate py36'
source activate py36

# pip install
pip install -U -r requirements.txt
jupyter nbextension enable --py widgetsnbextension --sys-prefix

# install package
python setup.py install --force

# Uninstall
python setup.py install --record files.txt
PACK=`dirname $(head -n 1 files.txt)`
rm -rf $PACK
#cat files.txt | xargs rm -rf

Developer

• Guide for upload: http://peterdowns.com/posts/first-time-with-pypi.html

• Updated info: https://packaging.python.org/guides/migrating-to-pypi-org/#uploading

• PyPI test account: http://testpypi.python.org/pypi?%3Aaction=register_form

• PyPI Live account: http://pypi.python.org/pypi?%3Aaction=register_form

# Modify version in: drawnmr/__init__.py

# Create tag
VERS=`python -c "from drawnmr import __version__; print(__version__)"`
# Adds a tag so that we can put this on PyPI
git tag $VERS -m ""
git push --tags origin master

# Upload your package to PyPI Test
python setup.py sdist upload -r pypitest
open https://testpypi.python.org/pypi/drawnmr

# Upload to PyPI Live
# Once you've successfully uploaded to PyPI Test, perform the same steps but point to the live PyPI server instead.
python setup.py sdist upload -r pypi
open https://pypi.python.org/pypi/drawnmr