nmrstarlib

nmrstarlib parses and converts NMR-STAR data from the Biological Magnetic Resonance Data Bank (BMRB) into Python-native data structures and JSON to enable analysis and visualization of NMR chemical shifts and related spectroscopic information.

Key Features:

• Parsing NMR-STAR (v2.1, v3.1): Parses NMR-STAR formatted files (versions 2.1 and 3.1) into Python data structures such as dictionaries and lists.
• JSON conversion: Converts parsed NMR-STAR data into JavaScript Object Notation (JSON) for interoperable data exchange.
• Chemical shift visualization: Provides routines for visualizing assigned chemical shift values from NMR experiments.
• Robust BMRB compatibility: Validated to parse current BMRB entries for the supported NMR-STAR versions without errors.
• Efficient execution: Implements parsing and data-access mechanisms focused on speed and compact in-memory representations.

Scientific Applications:

• Structural biology: Enables analysis of NMR chemical shifts and related spectroscopic data for structural characterization of biological macromolecules.
• Biophysical and biochemical studies: Facilitates systematic analyses of BMRB data to investigate macromolecular dynamics, biophysical properties, and biochemical context.

Methodology:

Parses NMR-STAR files (versions 2.1 and 3.1) into Python dictionaries and lists, converts parsed data to JSON, includes visualization routines for assigned chemical shifts, and has been validated across current BMRB entries.