*** This is under active development. Please report any comments, issues, requests ***
This is a python adaptation of HX-Express [1] to perform polymodal fits of Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) data. This package can be used for high throughput analysis of entire peptide pools and beyond. The pyHXExpress tools can be used in python scripts or used interactively within Jupyter Notebooks. The goal of this project is to allow users to easily interact with their data and subsequent outputs to gain statistically supported insights into the polymodality of the HDX data.
You'll need python 3.8+ and Jupyter Notebook. You can use pip install to install. See 00_Installation.md for more details and alternatives to this approach.
pip install pyhxexpress
Once installed, there are additional guides in the Documentation to help you get started.
If you are brand new to python and Jupyter Notebook, there are many guides out there to help you get started. I highly recommend a course put together by the RCSB that is avialble online: Python Scripting for Biochemistry & Molecular Biology
A common way to use Jupyter Notebook is as installed through Anaconda, where you then work in a web browser tab. This is fine. Personally, I strongly prefer working in VS Code which is going to be more similar to an RStudio environment if you have any experience there.
[1]
Guttman M., Weis, D.D., Engen, J.R. & Lee, K. K. (2013).
Analysis of overlapped and noisy Hydrogen/Deuterium exchange data. J. Amer. Soc. Mass Spectrom. 24(12), 1906-1912.
DOI: 10.1007/s13361-013-0727-5.