{ "info": { "author": "Troels Schwarz-Linnet", "author_email": "tlinnet@gmail.com", "bugtrack_url": null, "classifiers": [ "Intended Audience :: Developers", "Intended Audience :: Science/Research", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: MacOS :: MacOS X", "Operating System :: Microsoft :: Windows", "Operating System :: POSIX :: Linux", "Programming Language :: Python :: 2.7", "Programming Language :: Python :: 3", "Topic :: Scientific/Engineering" ], "description": "=======\ndrawnmr \n=======\n\nWhat is drawnmr?\n----------------\n\n**drawnmr** is a module for viewing NMR data in Python. When used with the\n*nmrglue* and *bokeh* packages, **drawnmr** provides functions to view and\ninteract with NMR data.\n\n**drawnmr** is a wrapper around *nmrglue* capabilities and provide helper functions\nto show the data in bokeh, which is an interactive visualisation library.\n\nThe main purpose is to show NMR data in a Jupyter Notebook.\nIf a Jupyter Notebook installation is not running, *bokeh* allow\nthe output to be saved to static HTML files.\n\n*nmrglue* is used for processing nmrdata, and *bokeh* is used\nfor showing and interacting. The function *get_contour_widget()*\ncreate ipywidgets to easily control contour levels. The function \n*get_peakpick()* calls *nmrglue* *peakpick.pick()* to find peaks, \nconvert from data point to ppm coordinates, store in a *pandas* dataframe for\neasy inspection and add the peaks to the *bokeh* plot.\n\nImportant links\n---------------\n\n* Source code: https://github.com/tlinnet/drawnmr\n* PyPI package: https://pypi.python.org/pypi/drawnmr\n* Link to *nmrglue*: https://www.nmrglue.com and https://github.com/jjhelmus/nmrglue\n* Link to *bokeh*: https://bokeh.pydata.org and https://github.com/bokeh/bokeh\n\nSee examples\n------------------------\n\nUse **nbviewer.jupyter.org** to:\n\n* See default Notebook 15N/13C 2D contour: nmrglue_s4_2d_plotting.ipynb_\n* See how to use widgets to alter contour levels: contour_widget.ipynb_\n* See how to use nmrglue peak pick, print table and show: contour_find_peaks.ipynb_\n\n.. _nmrglue_s4_2d_plotting.ipynb: http://nbviewer.jupyter.org/github/tlinnet/drawnmr/blob/master/examples/nmrglue_s4_2d_plotting.ipynb\n.. _contour_widget.ipynb: http://nbviewer.jupyter.org/github/tlinnet/drawnmr/blob/master/examples/contour_widget.ipynb\n.. _contour_find_peaks.ipynb: http://nbviewer.jupyter.org/github/tlinnet/drawnmr/blob/master/examples/contour_find_peaks.ipynb\n\nLaunch interactive Jupyter Notebook mybinder.org_ to try examples:\n\n.. _mybinder.org: https://mybinder.org/v2/gh/tlinnet/drawnmr/master\n\n.. image:: https://mybinder.org/badge.svg\n :target: https://mybinder.org/v2/gh/tlinnet/drawnmr/master\n\n.. image:: https://raw.githubusercontent.com/tlinnet/drawnmr/master/docs/images/image_2.png\n.. image:: https://raw.githubusercontent.com/tlinnet/drawnmr/master/docs/images/image_1.png\n\nHow to install?\n---------------\nIf using conda, these steps will install an environment\n\n.. code-block:: bash\n\n # With pip from https://pypi.python.org/pypi/drawnmr\n pip install drawnmr\n\nDeveloper install for local conda environment:\n\n.. code-block:: bash\n\n # Create environment\n conda env create -f environment.yml\n \n # Activate environment\n conda env list\n source activate drawnmr\n \n # Enable ipywidgets\n jupyter nbextension list\n jupyter nbextension enable --py widgetsnbextension --sys-prefix\n\n # Start jupyter\n jupyter notebook\n\nOr manual install in root environment:\n\n.. code-block:: bash\n\n # Manually install package\n python setup.py install --force\n \n # Manually uninstall\n python setup.py install --record files.txt\n PACK=`dirname $(head -n 1 files.txt)`\n rm -rf $PACK\n #cat files.txt | xargs rm -rf\n\nDeveloper\n---------\n\n* Guide for upload: http://peterdowns.com/posts/first-time-with-pypi.html\n* Updated info: https://packaging.python.org/guides/migrating-to-pypi-org/#uploading\n* PyPI test account: http://testpypi.python.org/pypi?%3Aaction=register_form \n* PyPI Live account: http://pypi.python.org/pypi?%3Aaction=register_form\n\n.. code-block:: bash\n\n # Modify version in: drawnmr/__init__.py\n \n # Create tag\n VERS=`python -c \"from drawnmr import __version__; 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