Jhsmit / PyHDX

Derive ΔG for single residues from HDX-MS data
http://pyhdx.readthedocs.io
MIT License
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Initial guesses are slow #233

Open Jhsmit opened 2 years ago

Jhsmit commented 2 years ago

When using weighted averaging

And the result is hard to interpret (and shouldnt be)

Perhaps t50 interpolation should be used by default (and/or improved)

Some testing will be required to see what the influence of the initial guesses is on the final fit result

Jhsmit commented 2 years ago

We should do some kind of smoothing instead of the current biexponential fit See for example in HDFlex: https://www.biorxiv.org/content/10.1101/2021.12.09.471740v1

Where Piecewise cubic Hermite interpolation is used