HX Rate Fitting
Project description
HXRATE
This package contains modules for hydrogen deuterium exchange (hdx) mass spectrometry data analysis. It contains:
- backexchange: for backexchange calculations
- ratefit: for fitting hdx rates
- openfe: for calculating opening free energy values from hdx rates
- hxdata: contains methods for reading and writing data
- methods: contains helper methods
For usage, please refer to the following repository: https://github.com/sugyandixit/hxrate_pipeline
Under scripts/hxrate/ there are python scripts that use HXRATE package for rate fitting and opening free energy calculations
You could also use hxrate_pipeline repository for distributed computing in High Performance Computing clusters (Please refer to README in hxrate_pipeline repository)
Have fun fitting!
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