Getting Started

1. Installation
   BioShift can be installed from the Python Package Index (PyPI) using your favourite Python package manager (pip, uv, poetry, etc.). You are very strongly recommended to use BioShift inside of a virtual environment. This guide assumes you are familiar with how to use virtual environments in Python.
   
   pip

   pip install bioshift

   uv

   uv add bioshift

   See https://docs.astral.sh/uv/guides/projects/ for more information on using uv for python dependency management.

   poetry

   poetry install bioshift

   See https://python-poetry.org/docs/basic-usage/#setting-a-python-version for more information on using poetry for python dependency management.

   conda

   If you are using conda to manage the dependencies for your project, you can install BioShift into your conda environment using pip install bioshift.

   
   

   Note that installing packages in a conda environment using pip can cause some issues; please consult the conda documentation for more information on using PyPI packages in a Conda environment.

2. Usage
   

   import bioshift
   
   # Load a spectrum from a .ucsf file
   spectrum = bioshift.Spectrum.load('./nhsqc.ucsf')