pybmrb 1.1.6

PyBMRB provides tools to visualize chemical shift data in BMRB

PyBMRB

Biological Magnetic Resonance data Bank (BMRB)

BMRB 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 format. It also provides data access via API and provide software tools to handle NMR-STAR files. PyNMRSTAR is one such tool to help read, write and parse NMR-STAR files. 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 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. Example notebooks can be found here