pybmrb 1.1.1

PyBMRB provides tools to visualize chemical shift data in BMRB

# PyBMRB

## Biological Magnetic Resonance data Bank (BMRB)
[BMRB](http://www.bmrb.wisc.edu/) collects, annotates, archives, and disseminates (worldwide in the public domain)
the important spectral and quantitative data derived from NMR spectroscopic
investigations of biological macromolecules and metabolites. The goal is to empower
scientists in their analysis of the structure, dynamics, and chemistry of biological
systems and to support further development of the field of
biomolecular NMR spectroscopy.

BMRB maintains its data in a relational data base and also as flat files in [NMR-STAR](https://doi.org/10.1007/s10858-018-0220-3)
format. It also provides data access via API and provide software tools to handle NMR-STAR files.
[PyNMRSTAR](https://github.com/uwbmrb/PyNMRSTAR) is one such tool to help read, write and parse
NMR-STAR files. [PyBMRB](https://github.com/uwbmrb/PyBMRB) has been developed to facilitate easy data access and visualization
of chemical shift data from BMRB.

## Data visualization

PyBMRB uses modern python visualization tool [plotly](https://plot.ly/python/) for
its visualization. Current version (version 1.1) features chemical shift histograms of
standard amino acids from BMRB data base and N¹⁵-HSQC peak position simulation
for any given BMRB entry (or) list of BMRB entries (or) from a local assigned chemical
shift list in NMR-STAR format. Random coil N¹⁵-HSQC using BMRB statistics has
been implemented as a pilot project.

This library can produce stand alone interactive visualizations as an html file or it can
be used in a [Jupyter Notebook](https://jupyter.org/). Example notebooks can be found
[here](https://github.com/uwbmrb/PyBMRB/tree/master/pybmrb/examples)